First-principles calculations innovation in wide bandgap semiconductors: Multiphysics field coupling and functional device design AITranslate

[1]Y. Zhang, D. Dong, Q. Li, R. Zhang, F. Udrea, and H. Wang, "Wide-bandgap semiconductors and power electronics as pathways to carbon neutrality," Nature Reviews Electrical Engineering, vol. 2, pp. 155–172, 2025.

[2]J. Yang, K. Liu, X. Chen, and D. Shen, "Recent advances in optoelectronic and microelectronic devices based on ultrawide-bandgap semiconductors," Progress in Quantum Electronics, vol. 83, p. 100397, 2022.

[3]M. Zhang and Y. Zhang, "Status and prospects of wide bandgap semiconductor devices," Applied and Computational Engineering, vol. 23, pp. 252–262, 2023.

[4]S. Singh, T. Chaudhary, and G. Khanna, "Recent advancements in wide band semiconductors (SiC and GaN) technology for future devices," Silicon, vol. 14, no. 11, pp. 5793–5800, 2022.

[5]S. Sun, Y. Zhang, Y. Si, J. Xiong, and X. Luo, "Improvement of breakdown characteristic for a novel GaN HEMT with enhanced resistance single-event transient effect," Journal of Electronic Materials, vol. 54, no. 1, pp. 784–791, 2025.

[6]K. Woo, Z. Bian, M. Noshin, R. Perez Martinez, M. Malakoutian, B. Shankar, and S. Chowdhury, "From wide to ultrawide-bandgap semiconductors for high power and high frequency electronic devices," Journal of Physics: Materials, vol. 7, no. 2, p. 022003, 2024.

[7]J. Shi, "A deep dive into SiC and GaN power devices: Advances and prospects," Applied and Computational Engineering, vol. 23, no. 1, pp. 230–237, 2023.

[8]X. Sun, C. Zhang, J. Chang, H. Yang, H. Xi, G. Lu, D. Chen, Z. Lin, X. Lu, and J. Zhang, "Mixed-solvent-vapor annealing of perovskite for photovoltaic device efficiency enhancement," Nano Energy, vol. 28, pp. 417–425, 2016.

[9]Y. Hao, "New advances in broadband and ultra-broadband semiconductor devices," Science & Technology Review, vol. 37, no. 3, pp. 44–53, 2019.

[10]M. H. Wong, O. Bierwagen, R. J. Kaplar, and H. Umezawa, "Ultrawide-bandgap semiconductors: An overview," Journal of Materials Research, vol. 36, no. 23, pp. 4601–4615, 2021.

[11]M. Xiao, X. Duan, J. Zhang, and Y. Hao, "Enhancement-mode AlN/GaN HEMTs with high I on/I off and low-leakage-current fabricated with low-power surface oxidation treatment," IEEE Electron Device Letters, vol. 39, no. 5, pp. 719–722, 2018.

[12]O. S. Chaudhary, M. Denaï, S. S. Refaat, and G. Pissanidis, "Technology and applications of wide bandgap semiconductor materials: Current state and future trends," Energies, vol. 16, no. 18, p. 6689, 2023.

[13]M. Buffolo, D. Favero, A. Marcuzzi, C. De Santi, G. Meneghesso, E. Zanoni, and M. Meneghini, "Review and outlook on GaN and SiC power devices: Industrial state-of-the-art, applications, and perspectives," IEEE Transactions on Electron Devices, vol. 71, no. 3, pp. 1344–1355, 2024.

[14]L. H. Thomas, "The calculation of atomic fields," Mathematical Proceedings of the Cambridge Philosophical Society, vol. 23, no. 5, pp. 542–548, 1927.

[15]D. R. Hartree, "The wave mechanics of an atom with a non-Coulomb central field. Part I. Theory and methods," Mathematical Proceedings of the Cambridge Philosophical Society, vol. 24, no. 1, pp. 89–110, 1928.

[16]P. Hohenberg and W. Kohn, "Inhomogeneous electron gas," Physical Review, vol. 136, no. 3B, p. B864, 1964.

[17]W. Kohn and L. J. Sham, "Self-consistent equations including exchange and correlation effects," Physical Review, vol. 140, no. 4A, p. A1133, 1965.

[18]R. Car and M. Parrinello, "Unified approach for molecular dynamics and density-functional theory," Physical Review Letters, vol. 55, no. 22, p. 2471, 1985.

[19]J. Zhou, G. Han, Q. Li, Y. Peng, X. Lu, C. Zhang, J. Zhang, Q.-Q. Sun, D. W. Zhang, and Y. Hao, "Ferroelectric HfZrOx Ge and GeSn PMOSFETs with sub-60 mV/decade subthreshold swing, negligible hysteresis, and improved Ids," 2016 IEEE International Electron Devices Meeting (IEDM), San Francisco, CA, USA, 03–07 December 2016, pp. 12.12.11–12.12.14.

[20]S. X. Tao, X. Cao, and P. A. Bobbert, "Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense," Scientific Reports, vol. 7, no. 1, p. 14386, 2017.

[21]M. S. Hybertsen and S. G. Louie, "Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies," Physical Review B, vol. 34, no. 8, p. 5390, 1986.

[22]M. Shishkin and G. Kresse, "Self-consistent GW calculations for semiconductors and insulators," Physical Review B, vol. 75, no. 23, p. 235102, 2007.

[23]A. Shokri, Y. Melikhov, Y. Syryanyy, and I. N. Demchenko, "Point defects in silicon-doped β-Ga2O3: hybrid-DFT calculations," ACS Omega, vol. 8, no. 46, pp. 43732–43738, 2023.

[24]B. Ryu, E. -A. Choi, S. Park, J. Chung, J. de Boor, P. Ziolkowski, E. Müller, and S. Park, "Native point defects and low p-doping efficiency in Mg2(Si, Sn) solid solutions: A hybrid-density functional study," Journal of Alloys and Compounds, vol. 853, p. 157145, 2021.

[25]M. Nishiwaki and H. Fujiwara, "Highly accurate prediction of material optical properties based on density functional theory," Computational Materials Science, vol. 172, p. 109315, 2020.

[26]M. A. Islam, N. Hossain, Z. Ahsan, M. Rana, M. Rahman, and M. Abdullah, "DFT insights into the mechanical properties of NMs," Results in Surfaces and Interfaces, vol. 18, p. 100417, 2025.

[27]Z. Li and A. Yin, "First-principles calculations of the Elastic properties, electronic structure and optical properties of hexagonal Al4SiC4," Academic Journal of Science and Technology, vol. 10, no. 1, pp. 181–185, 2024.

[28]T. Yang, C. Yan, S. Qiu, Y. Tang, A. Du, and J. Cai, "First-principles study of Penta-PtXY (X= Se, Te; Y= S, Te; X ≠ Y) monolayer with highly anisotropic electronic and optical properties," ACS Omega, vol. 9, no. 30, pp. 32502–32512, 2024.

[29]W. Gao, F. H. da Jornada, M. Del Ben, J. Deslippe, S. G. Louie, and J. R. Chelikowsky, "Quasiparticle energies and optical excitations of 3C-SiC divacancy from GW and GW plus Bethe-Salpeter equation calculations," Physical Review Materials, vol. 6, no. 3, p. 036201, 2022.

[30]K. Demmouche and J. Coutinho, "Electronic exchange-correlation, many-body effect issues on first-principles calculations of bulk SiC polytypes," International Journal of Modern Physics B, vol. 32, no. 29, p. 1850328, 2018.

[31]J. Lei, D. -P. Zhu, M. -C. Xu, and S. -J. Hu, "First-principles simulations of two dimensional electron gas near the interface of ZnO/GaN (0001) superlattice," Physics Letters A, vol. 379, no. 38, pp. 2384–2387, 2015.

[32]V. S. Olsen, G. Baldissera, C. Zimmermann, C. S. Granerød, C. Bazioti, A. Galeckas, B. G. Svensson, A. Y. Kuznetsov, C. Persson, and Ø. Prytz, "Evidence of defect band mechanism responsible for band gap evolution in (ZnO)1−x (GaN)x alloys," Physical Review B, vol. 100, no. 16, p. 165201, 2019.

[33]F. Aryasetiawan and O. Gunnarsson, "The GW method," Reports on Progress in Physics, vol. 61, no. 3, p. 237, 1998.

[34]A. L. Fetter and J. D. Walecka, Quantum theory of many-particle systems, Courier Corporation, 2012.

[35]W. G. Aulbur, L. Jönsson, and J. W. Wilkins, "Quasiparticle calculations in solids," Solid State Physics, vol. 54, pp. 1–218, 2000.

[36]L. Hedin, "New method for calculating the one-particle Green's function with application to the electron-gas problem," Physical Review, vol. 139, no. 3A, pp. A796–A823, 1965.

[37]L. Hedin and S. Lundqvist, "Effects of electron-electron and electron-phonon interactions on the one-electron states of solids," in Solid State Physics, Elsevier, 1970, pp. 1–181.

[38]H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, "First-principles modeling of localized d states with the GW@LDA+U approach," Physical Review B, vol. 82, no. 4, p. 045108, 2010.

[39]M. S. Hybertsen and S. G. Louie, "Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies," Physical Review B, vol. 34, no. 8, pp. 5390–5413, 1986.

[40]V. S. Olsen, G. Baldissera, C. Zimmermann, C. S. Granerød, C. Bazioti, A. Galeckas, B. G. Svensson, A. Y. Kuznetsov, C. Persson, and Ø. Prytz, "Evidence of defect band mechanism responsible for band gap evolution in (ZnO)1−x(GaN)x alloys," Physical Review B, vol. 100, no. 16, p. 165201, 2019.

[41]P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, J. Neugebauer, and M. Scheffler, "Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN," Physical Review B, vol. 77, no. 7, p. 075202, 2008.

[42]C. Lee, N. D. Rock, A. Islam, M. A. Scarpulla, and E. Ertekin, "Electron–phonon effects and temperature-dependence of the electronic structure of monoclinic β-Ga2O3," APL Materials, vol. 11, no. 1, 2023.

[43]M.-Y. Zhang and H. Jiang, "Density-functional theory methods for electronic band structure properties of materials," Scientia Sinica Chimica, vol. 50, no. 10, pp. 1344–1362, 2020.

[44]D. M. Bylander and L. Kleinman, "Good semiconductor band gaps with a modified local-density approximation," Physical Review B, vol. 41, no. 11, pp. 7868–7871, 1990.

[45]A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, "Generalized Kohn-Sham schemes and the band-gap problem," Physical Review B, vol. 53, no. 7, pp. 3764–3774, 1996.

[46]C. Zhang, J. Chen, J. Li, Y. Peng, and Z. Mao, "Large language models for human–robot interaction: A review," Biomimetic Intelligence and Robotics, vol. 3, no. 4, p. 100131, 2023.

[47]Y. Xu, X. Wang, X. Li, L. Xi, J. Ni, W. Zhu, W. Zhang, and J. Yang, "New materials band gap prediction based on the high-throughput calculation and the machine learning," Scientia Sinica Technologica, vol. 49, no. 1, pp. 44–54, 2019.

[48]Z. Chen, J. Wang, C. Li, B. Liu, D. Luo, Y. Min, N. Fu, and Q. Xue, "Highly versatile and accurate machine learning methods for predicting perovskite properties," Journal of Materials Chemistry C, vol. 12, no. 38, pp. 15444–15453, 2024.

[49]B. Sa, R. Hu, Z. Zheng, R. Xiong, Y. Zhang, C. Wen, J. Zhou, and Z. Sun, "High-Throughput computational screening and machine learning modeling of janus 2D III–VI van der waals heterostructures for solar energy applications," Chemistry of Materials, vol. 34, no. 15, pp. 6687–6701, 2022.

[50]H. Shen, J. Wu, Z. Chen, X. Fang, J. Li, W. Li, J. Lin, F. Zhu, X. Wang, and Y. Chen, "First-principles study combined with interpretable machine-learning models of bayesian optimization for the design of ultrawide bandgap double perovskites," The Journal of Physical Chemistry C, vol. 127, no. 43, pp. 21410–21422, 2023.

[51]N. Sharma, Y. Gupta, V. Kanungo, A. K. Sharma, and A. Sharma, "Survey of machine learning-augmented TCAD algorithms for modeling GaN HEMTs," in Circuit Design for Modern Applications, CRC Press, 2025, pp. 353–370.

[52]C. Zhu, J. Ni, Z. Yang, Y. Sheng, J. Yang, and W. Zhang, "Bandgap prediction on small thermoelectric material dataset via instance-based transfer learning," Computational and Theoretical Chemistry, vol. 1217, p. 113872, 2022.

[53]X. Tian, S. Zhou, H. Hao, H. Ruan, R. R. Gaddam, R. C. Dutta, T. Zhu, H. Wang, B. Wu, N. P. Brandon et al., "Machine learning and density functional theory for catalyst and process design in hydrogen production," Chain, vol. 1, no. 2, pp. 150–166, 2024.

[54]Z. Mao, Y. Peng, C. Hu, R. Ding, Y. Yamada, and S. Maeda, "Soft computing-based predictive modeling of flexible electrohydrodynamic pumps," Biomimetic Intelligence and Robotics, vol. 3, no. 3, p. 100114, 2023.

[55]C. Gu, W. Lin, X. He, L. Zhang, and M. Zhang, "IMU-based motion capture system for rehabilitation applications: A systematic review," Biomimetic Intelligence and Robotics, vol. 3, no. 2, p. 100097, 2023.

[56]X. Wang, H. Yu, S. Kold, O. Rahbek, and S. Bai, "Wearable sensors for activity monitoring and motion control: A review," Biomimetic Intelligence and Robotics, vol. 3, no. 1, p. 100089, 2023.

[57]T. Lei, T. Sellers, C. Luo, D. W. Carruth, and Z. Bi, "Graph-based robot optimal path planning with bio-inspired algorithms," Biomimetic Intelligence and Robotics, vol. 3, no. 3, p. 100119, 2023.

[58]M. S. Khan, L.-j. Shi, and B. Zou, "First principles calculations of optoelectronic and magnetic properties of Co-doped and (Co, Al) co-doped ZnO," Journal of Applied Physics, vol. 127, no. 6, p. 065707, 2020.

[59]D. Seiler, S. Zollner, A. Diebold, and P. Amirtharaj, "Optical properties of semiconductors," in Handbook of Optics, New York, NY: McGraw Hill, 2009.

[60]M. Razeghi, "Optical properties of semiconductors," in Fundamentals of Solid State Engineering, Cham: Springer International Publishing, 2019, pp. 365–407.

[61]S. W. Koch, T. Meier, W. Hoyer, and M. Kira, "Theory of the optical properties of semiconductor nanostructures," Physica E, vol. 14, no. 1, pp. 45–52, 2002.

[62]A. E. Kourdaci, I. Bourachid, H. Bouafia, K. Mecheri, B. Abidri, and D. Rached, "First-principles calculations to examine structural, magnetic, mechanical, electronic and optical properties of wide bandgap semiconductor gadolinium aluminum oxide perovskite GdAlO3," Computational Condensed Matter, vol. 38, p. e00889, 2024.

[63]Y. Duan and Y. Sun, "First-principles calculations of optical properties of Mg2Pb," Science China Physics, Mechanics and Astronomy, vol. 57, no. 2, pp. 233–238, 2014.

[64]B. Peng, H. Zhang, H. Shao, Y. Xu, R. Zhang, and H. Zhu, "The electronic, optical, and thermodynamic properties of borophene from first-principles calculations," Journal of Materials Chemistry C, vol. 4, no. 16, pp. 3592–3598, 2016.

[65]J. Jiang, R. Pachter, and S. Mou, "Tunability in the optical response of defective monolayer WSe2 by computational analysis," Nanoscale, vol. 10, no. 28, pp. 13751–13760, 2018.

[66]K. Gilmore, J. Vinson, E. L. Shirley, D. Prendergast, C. D. Pemmaraju, J. J. Kas, F. D. Vila, and J. J. Rehr, "Efficient implementation of core-excitation Bethe–Salpeter equation calculations," Computer Physics Communications, vol. 197, pp. 109–117, 2015.

[67]S. G. Louie and A. Rubio, "Quasiparticle and optical properties of solids and nanostructures: The GW-BSE approach," in Handbook of Materials Modeling: Methods, Springer, 2005, pp. 215–240.

[68]G. Strinati, "Application of the Green's functions method to the study of the optical properties of semiconductors," La Rivista del Nuovo Cimento (1978–1999), vol. 11, no. 12, pp. 1–86, 1988.

[69]S. Albrecht, L. Reining, R. Del Sole, and G. Onida, "Ab initio calculation of excitonic effects in the optical spectra of semiconductors," Physical Review Letters, vol. 80, no. 20, pp. 4510–4513, 1998.

[70]M. Rohlfing and S. G. Louie, "Electron-hole excitations in semiconductors and insulators," Physical Review Letters, vol. 81, no. 11, pp. 2312–2315, 1998.

[71]C. Holzer, A. Pausch, and W. Klopper, "The GW/BSE method in magnetic fields," Frontiers in Chemistry, vol. 9, art. no. 746162, 2021.

[72]X. Leng, F. Jin, M. Wei, and Y. Ma, "GW method and Bethe–Salpeter equation for calculating electronic excitations," Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 6, no. 5, pp. 532–550, 2016.

[73]D. P. Gulo, N. Tuan Hung, W.-L. Chen, S. Wang, M. Liu, E. I. Kauppinen, H. Takehara, A. Taguchi, T. Taniguchi, and S. Maruyama, "Quenching of defect-induced photoluminescence in a boron-nitride and carbon hetero-nanotube," The Journal of Physical Chemistry Letters, vol. 16, pp. 1711–1719, 2025.

[74]J. Park and S.-M. Hong, "First principles calculation of band offsets and defect energy levels in Al2O3/β-Ga2O3 interface structures with point defects," Journal of Semiconductor Technology and Science, vol. 19, no. 4, pp. 413–425, 2019.

[75]A. Babu and N. M. Rao, "Effect of copper substitution on the structural, optical, and magnetic properties of β-Ga2O3 powders," Applied Physics A, vol. 131, no. 3, pp. 1–15, 2025.

[76]M. Fregolent, F. Piva, M. Buffolo, C. De Santi, A. Cester, M. Higashiwaki, G. Meneghesso, E. Zanoni, and M. Meneghini, "Advanced defect spectroscopy in wide bandgap semicondutors: Review and recent results," Journal of Physics D: Applied Physics, vol. 57, p. 433002, 2024.

[77]M. M. Krause and P. Kambhampati, "Linking surface chemistry to optical properties of semiconductor nanocrystals," Physical Chemistry Chemical Physics, vol. 17, no. 29, pp. 18882–18894, 2015.

[78]S. Feng, J. Liu, J. Chen, L. Su, F. Guo, C. Tang, C. Yuan, and X. Cheng, "First-principles study on electronic and optical properties of van der Waals heterostructures stacked by g-ZnO and Janus-WSSe monolayers," Applied Surface Science, vol. 604, p. 154620, 2022.

[79]L. Wu, D. Yang, Y. Dong, Z. Wang, Y. Zhang, T. Wang, L. Cheng, Y. Wang, and Y. Wu, "Enhanced CO2 reduction via S-Scheme heterojunction of amorphous/crystalline metal-free carbon nitride photocatalysts," Chemical Engineering Journal, vol. 500, p. 156777, 2024.

[80]K. S. Novoselov, A. Mishchenko, A. Carvalho, and A. Castro Neto, "2D materials and van der Waals heterostructures," Science, vol. 353, no. 6298, p. aac9439, 2016.

[81]M. Jiang, D. Kong, M. Zhang, H. Lan, Q. Hu, Y. Zhou, and J. Zhou, "Advances in 2D materials for infrared photodetection: Synthesis, heterostructures, and device innovations," Advanced Physics Research, Early View, p. 2400199, 2025.

[82]P. V. Pham, S. C. Bodepudi, K. Shehzad, Y. Liu, Y. Xu, B. Yu, and X. Duan, "2D heterostructures for ubiquitous electronics and optoelectronics: Principles, opportunities, and challenges," Chemical Reviews, vol. 122, no. 6, pp. 6514–6613, 2022.

[83]D. Deng, K. Novoselov, Q. Fu, N. Zheng, Z. Tian, and X. Bao, "Catalysis with two-dimensional materials and their heterostructures," Nature Nanotechnology, vol. 11, no. 3, pp. 218–230, 2016.

[84]S. He, Y. Zhang, H. Yao, H. Zuo, H. Wang, and G. Feng, "Effect of impurity distribution on optical properties of Cr-doped ZnSe nanowires: A first-principles study," Results in Physics, vol. 48, p. 106459, 2023.

[85]H. Mustafa, M. Irfan, A. Sattar, R. J. Amjad, H. Latif, A. Usman, M. Ashfaq Ahmad, and S. Qin, "First principle study of multilayered graphene/MoS2 heterostructures for photodetectors," Materials Science and Engineering B, vol. 289, p. 116205, 2023.

[86]M. R. Islam, R. H. Galib, M. Sarkar, and S. Chowdhury, "Wide-bandgap semiconductor device technologies for high temperature and harsh environment applications," in Harsh Environment Electronics. Interconnect Materials and Performance Assessment, Wiley Semiconductors, 2018.

[88]P. R. Chalker, "Wide bandgap semiconductor materials for high temperature electronics," Thin Solid Films, vol. 343–344, pp. 616–622, 1999.

[89]G. Alvarez-Escalante, R. Page, R. Hu, H. G. Xing, D. Jena, and Z. Tian, "High thermal conductivity and ultrahigh thermal boundary conductance of homoepitaxial AlN thin films," APL Materials, vol. 10, no. 1, p. 011115, 2022.

[90]X. L. Shi, J. Zou, and Z. G. Chen, "Advanced thermoelectric design: From materials and structures to devices," Chemical Reviews, vol. 120, no. 15, pp. 7399–7515, 2020.

[91]K. A. Peterson, E. M. Thomas, and M. L. Chabinyc, "Thermoelectric properties of semiconducting polymers," Annual Review of Materials Research, vol. 50, no. 1, pp. 551–574, 2020.

[92]Y. Song, X. Dai, Y. Zou, C. Li, C. -A. Di, D. Zhang, and D. Zhu, "Boosting the thermoelectric performance of the doped DPP-EDOT conjugated polymer by incorporating an ionic additive," Small, vol. 19, no. 29, p. 2300231, 2023.

[93]D. Wang, J. Ding, X. Dai, L. Xiang, D. Ye, Z. He, F. Zhang, S. H. Jung, J. K. Lee, and C. A. Di, "Triggering ZT to 0.40 by engineering orientation in one polymeric semiconductor," Advanced Materials, vol. 35, no. 2, p. 2208215, 2023.

[95]P. Trocha, "Spin-dependent thermoelectric properties of a hybrid ferromagnetic metal/quantum dot/topological insulator junction," Scientific Reports, vol. 15, no. 1, p. 4904, 2025.

[96]G. Mahan and J. Sofo, "The best thermoelectric," Proceedings of the National Academy of Sciences, vol. 93, no. 15, pp. 7436–7439, 1996.

[97]S. Tang, M. Wu, S. Bai, D. Luo, J. Zhang, and S. Yang, "Honeycomb-like puckered PbTe monolayer: A promising n-type thermoelectric material with ultralow lattice thermal conductivity," Journal of Alloys and Compounds, vol. 907, p. 164439, 2022.

[98]G. Zhao, H.-P. Liang, and Y.-F. Duan, "Visible light modulation and anomalous thermal transport in two-dimensional X-AlN (X = C, Si, TC) semiconductor," Acta Physica Sinica, vol. 72, no. 9, p. 096301, 2023.

[99]F. Li, U. Aeberhard, H. Wu, M. Qiao, and Y. Li, "Global minimum beryllium hydride sheet with novel negative Poisson's ratio: First-principles calculations," RSC Advances, vol. 8, no. 35, pp. 19432–19436, 2018.

[100]M. Zhao, X. Sun, P. Ji, T. Li, Y. Lu, L. Ma, C. Xu, S. Jiao, J. Dai, and Y. Wu, "Giant electrocaloric effect and breakdown field strength in ferroelectric terpolymer nanocomposites by morphologically diverse nanostructures," Nano Energy, vol. 128, p. 109948, 2024.

[101]S. Liu, S. Bai, Y. Wen, J. Lou, Y. Jiang, Y. Zhu, D. Liu, Y. Li, H. Shi, S. Liu et al., "Quadruple-band synglisis enables high thermoelectric efficiency in earth-abundant tin sulfide crystals," Science, vol. 387, no. 6730, pp. 202–208, 2025.

[102]C. Nie, C. Wang, Y. Xu, Y. Liu, X. Niu, S. Li, Y. Gong, Y. Hou, X. Zhang, D. Zhang et al., "Band modification and localized lattice engineering leads to high thermoelectric performance in Ge and Bi codoped SnTe–AgBiTe2 alloys," Small, vol. 19, no. 28, p. 2301298, 2023.

[103]L. Wang, X. Tan, G. Liu, J. Xu, H. Shao, B. Yu, H. Jiang, S. Yue, and J. Jiang, "Manipulating band convergence and resonant state in thermoelectric material SnTe by Mn–In codoping," ACS Energy Letters, vol. 2, no. 5, pp. 1203–1207, 2017.

[104]C. Chang, Y. Liu, S. Ho Lee, M. Chiara Spadaro, K. M. Koskela, T. Kleinhanns, T. Costanzo, J. Arbiol, R. L. Brutchey, and M. Ibáñez, "Surface functionalization of surfactant-free particles: A strategy to tailor the properties of nanocomposites for enhanced thermoelectric performance," Angewandte Chemie International Edition, vol. 61, no. 35, p. e202207002, 2022.

[105]Y. Liu, S. Lee, C. Fiedler, M. C. Spadaro, C. Chang, M. Li, M. Hong, J. Arbiol, and M. Ibáñez, "Enhancing thermoelectric performance of solution-processed polycrystalline SnSe with PbSe nanocrystals," Chemical Engineering Journal, vol. 490, p. 151405, 2024.

[106]M. Wu, Y. Feng, Z. Kang, Y. Wu, and X. Wang, "Transition metal-doped SnSe2/MoSe2 heterostructures: Modulating electronic, magnetic, and optical properties for spintronic and optoelectronic devices," Applied Surface Science, vol. 693, p. 162758, 2025.

[107]X. Zhang, Z. Wang, B. Zou, M. K. Brod, J. Zhu, T. Jia, G. Tang, G. J. Snyder, and Y. Zhang, "Band engineering SnTe via trivalent substitutions for enhanced thermoelectric performance," Chemistry of Materials, vol. 33, no. 24, pp. 9624–9637, 2021.

[108]Y. Jiang, J. Dong, H.-L. Zhuang, J. Yu, B. Su, H. Li, J. Pei, F.-H. Sun, M. Zhou, and H. Hu, "Evolution of defect structures leading to high ZT in GeTe-based thermoelectric materials," Nature Communications, vol. 13, no. 1, p. 6087, 2022.

[109]J. Tang, R. Zhu, Y.-H. Pai, Y. Zhao, C. Xu, and Z. Liang, "Thermoelectric modulation of neat Ti3C2Tx MXenes by finely regulating the stacking of nanosheets," Nano-Micro Letters, vol. 17, no. 1, p. 93, 2025.

[110]X. Xie, "Progress in third-generation semiconductor gallium nitride (GaN): Material innovations and applications," Guangdong Chemical Industry, vol. 47, no. 18, p. 2, 2020.

[111]D. Shi, B. Yang, and H. Cai, "Status and trends in the development of group III nitride third generation semiconductor materials," Science and Technology in China, no. 04, pp. 15–18, 2018.

[112]X. Tao, W. Mu, and Z. Jia, "Advances in wide-band semiconductor gallium oxide crystals and devices," Materials China, vol. 39, no. 2, pp. 113–123, 2020.

[113]V. Ivady, J. Davidsson, N. Delegan, A. L. Falk, P. V. Klimov, S. J. Whiteley, S. O. Hruszkewycz, M. V. Holt, F. J. Heremans, N. T. Son et al., "Stabilization of point-defect spin qubits by quantum wells," Nature Communications, vol. 10, no. 1, p. 5607, 2019.

[114]Y. Wang, D. Yang, S. Wang, W. Xu, Y. Zhang, T. K. Johal, Y. Xu, Y. Wang, Y. Zhang, and Y. Zhang, "p-Type vdW Semiconductor CrSCl featuring multipolarity coexistence," ACS Materials Letters, vol. 7, pp. 636–645, 2025.

[115]F. Zhao, Y. He, B. Huang, T. Zhang, and H. Zhu, "A review of diamond materials and applications in power semiconductor devices," Materials, vol. 17, no. 14, p. 3437, 2024.

[116]X. Liu, X. Chen, D. J. Singh, R. A. Stern, J. Wu, S. Petitgirard, C. R. Bina, and S. D. Jacobsen, "Boron-oxygen complex yields n-type surface layer in semiconducting diamond," Proceedings of the National Academy of Sciences of the United States of America, vol. 116, no. 16, pp. 7703–7711, 2019.

[117]N. Sanders and E. Kioupakis, "Phonon- and defect-limited electron and hole mobility of diamond and cubic boron nitride: A critical comparison," Applied Physics Letters, vol. 119, no. 6, p. 062101, 2021.

[118]Y. Gao, D. Sun, X. Jiang, and J. Zhao, "Point defects in group III nitrides: A comparative first-principles study," Journal of Applied Physics, vol. 125, no. 21, p. 215705, 2019.

[119]H. Liao, C. Song, N. Yang, R. Wang, G. Tang, H. Ji, and B. Huang, "First principles study on the thermoelectric properties of GaN nanowires with CN point defects," Results in Physics, vol. 52, p. 106896, 2023.

[120]E. Xu, Z. Xie, C. Cheng, X. He, W. Shen, G. Wu, K. Liang, Y. Guo, G. Ju, R. Cao et al., "Electronic structures of metal/H-diamond (111) interfaces by ab-initio studies," Journal of Physics D: Applied Physics, vol. 57, no. 36, p. 365102, 2024.

[121]L. Fang, X. Cao, and Z. Cao, "Chemical bonding and activity of atomically dispersed silicon in two- and three-dimensional materials," The Journal of Physical Chemistry Letters, vol. 14, no. 49, pp. 11125–11133, 2023.

[122]M. Liu, Y. Wang, S. Li, J. V. Anguita, S. R. P. Silva, and K. Yang, "Modulating interfacial chemistry and designing robust solid electrolyte interphases for high-performance aqueous zinc-ion batteries," Chain, vol. 1, no. 4, pp. 280–318, 2024.

[123]F. Lin, S.-W. Chen, J. Meng, G. Tse, X.-W. Fu, F.-J. Xu, B. Shen, Z.-M. Liao, and D.-P. Yu, "Graphene/GaN diodes for ultraviolet and visible photodetectors," Applied Physics Letters, vol. 105, no. 7, p. 073103, 2014.

[124]X. Yu, T. J. Marks, and A. Facchetti, "Metal oxides for optoelectronic applications," Nature Materials, vol. 15, no. 4, pp. 383–396, 2016.

[125]M. J. Sun, X. Cao, and Z. Cao, "Si(C≡C)4-based single-crystalline semiconductor: Diamond-like superlight and superflexible wide-bandgap material for the UV photoconductive device," ACS Applied Materials & Interfaces, vol. 8, no. 26, pp. 16551–16554, 2016.

[126]B. Anasori, M. R. Lukatskaya, and Y. Gogotsi, "2D metal carbides and nitrides (MXenes) for energy storage," Nature Reviews Materials, vol. 2, no. 2, p. 16098, 2017.

[127]G. R. Bhimanapati, Z. Lin, V. Meunier, Y. Jung, J. Cha, S. Das, D. Xiao, Y. Son, M. S. Strano, V. R. Cooper et al., "Recent advances in two-dimensional materials beyond graphene," ACS Nano, vol. 9, no. 12, pp. 11509–11539, 2015.

[128]S. Jiang, J. Li, W. Chen, H. Yin, G. P. Zheng, and Y. Wang, "InTeI: A novel wide-bandgap 2D material with desirable stability and highly anisotropic carrier mobility," Nanoscale, vol. 12, no. 10, pp. 5888–5897, 2020.

[129]Y. Wu, J. Wang, G. Yuan, Y. Chen, K. Liang, D. Yang, Y. Liu, W. Luo, S. Xing, and Y. Zou, "Symmetry engineering in a 2D transition metal enables reconfigurable P-and N-type FETs," Nano Letters, vol. 5, pp. 1994–2001, 2025.

[130]X. Yu, P. Yu, D. Wu, B. Singh, Q. Zeng, H. Lin, W. Zhou, J. Lin, K. Suenaga, Z. Liu et al., "Atomically thin noble metal dichalcogenide: A broadband mid-infrared semiconductor," Nature Communications, vol. 9, no. 1, p. 1545, 2018.

[131]H. Shen, S. Liu, Y. Qiao, F. Zhang, H. Yin, and L. Ju, "High electron mobility and wide-bandgap properties in a novel 1D PdGeS3 nanochain," Physical Chemistry Chemical Physics, vol. 24, no. 31, pp. 18868–18876, 2022.

[132]M. Ichimura, "Impurity doping in Mg(OH)2 for n-type and p-type conductivity control," Materials (Basel), vol. 13, no. 13, p. 2972, 2020.

Basic Information:

DOI：10.23919/CHAIN.2025.000006

Chinese Library Classification Number:

Citation Information:

Wide bandgap semiconductors have become the core material system for high-power electronic devices, deep-ultraviolet optoelectronic devices, and quantum information technology, featuring high-temperature stability and optoelectronic properties. First-principles calculations play an irreplaceable role in revealing the intrinsic physical properties of materials, guiding the optimization of energy-band engineering, and predicting the performance of devices through accurate modeling at the quantum mechanical level. This paper systematically reviews the key advances of first-principles calculations in wide bandgap semiconductor research in recent years: from the theoretical breakthroughs in electronic structure calculation and bandgap correction to the multiscale modeling of photoexcitation dynamics and thermal transport behavior; from the innovative design of defect formation mechanisms and doping strategies to the prediction of the performance of low-dimensional materials and heterojunction devices. The review shows that by integrating multi-body perturbation theory, machine learning algorithms, and dynamic simulation technology, first-principles calculations promote the paradigm shift from empirical exploration to theory-driven research on wide bandgap semiconductors, and the material-performance-device-function correlation model established by the study will lay the theoretical foundation for the breakthrough development of new-generation semiconductor technology.