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Designing a Lower Band Gap Bulk Ferroelectric Material with a Sizable Polarization at Room Temperature AITranslate

Shyamashis Das; Somnath Ghara; Priya Mahadevan; A. Sundaresan; J. Gopalakrishnan; D. D. Sarma;
Indian Institute of Science;Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research;Department of Condensed Matter Physics and Material Sciences, S.N. Bose National Centre for Basic Sciences;Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research; Indian Institute of Science; Indian Institute of Science
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Abstract AITranslate

A low band gap ferroelectric material with a sizable polarization at ambient conditions would constitute an ideal photovoltaic material to harvest solar energy because of its efficient polarization-driven charge carrier separation. We achieve this elusive goal by codoping a Jahn–Teller Mn3+ and Nb5+ pair for two Ti4+ ions in ferroelectric BaTiO3. Representing a charge-neutral dipole doping, this approach achieves for the first time a bulk ferroelectric oxide with the lowest band gap of 1.66 eV with a sizable polarization of nearly 70% of BaTiO3. We contrast this with the analogous system with Mn3+ replaced by the non-Jahn–Teller Fe3+ (3d5) ion, which even at a much lower level of doping reduces the polarization to 25% without reducing the band gap significantly, establishing the efficacy of the present strategy.

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DOI：https://doi.org/10.1021/acsenergylett.8b00492

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A low band gap ferroelectric material with a sizable polarization at ambient conditions would constitute an ideal photovoltaic material to harvest solar energy because of its efficient polarization-driven charge carrier separation. We achieve this elusive goal by codoping a Jahn–Teller Mn3+ and Nb5+ pair for two Ti4+ ions in ferroelectric BaTiO3. Representing a charge-neutral dipole doping, this approach achieves for the first time a bulk ferroelectric oxide with the lowest band gap of 1.66 eV with a sizable polarization of nearly 70% of BaTiO3. We contrast this with the analogous system with Mn3+ replaced by the non-Jahn–Teller Fe3+ (3d5) ion, which even at a much lower level of doping reduces the polarization to 25% without reducing the band gap significantly, establishing the efficacy of the present strategy.

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GB/T 7714-2015 [1] Shyamashis Das, Somnath Ghara, Priya Mahadevan, et al. ACS Energy Letters, 2018(3). DOI:10.1021/acsenergylett.8b00492.
MLA [1] Shyamashis Das, et al., ACS Energy Letters, no. 3, 2018, https://doi.org/10.1021/acsenergylett.8b00492.
APA [1] Shyamashis Das, Somnath Ghara, Priya Mahadevan, A. Sundaresan, J. Gopalakrishnan, & D. D. Sarma. (2018). ACS Energy Letters(3). https://doi.org/10.1021/acsenergylett.8b00492
IEEE [1] Shyamashis Das, Somnath Ghara, Priya Mahadevan, A. Sundaresan, J. Gopalakrishnan, and D. D. Sarma, ACS Energy Letters, no. 3, 2018, doi: 10.1021/acsenergylett.8b00492.