Review
First-principles calculations innovation in wide bandgap semiconductors: Multiphysics field coupling and functional device design
Chain | Vol.2, Issue 2, 2025 |
pp. 104-130
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.
DOI: 10.23919/CHAIN.2025.000006 Cited: 4 Download: 0
