The effect of hydrostatic pressure on optoelectronic and thermoelectric properties of materials: Band-gap engineering by DFT
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Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Nova Science Publishers, Inc.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In density functional theory DFT, the determination of accurate band gap of materials by band-gap engineering plays a key role in the prediction of optoelectronic and thermoelectric properties of materials. In a solid, the energy difference between the top of the valence band and the bottom of the conduction band is a band gap where no electron state can exist. Controlling the band gap allows us for the production of highperformance optoelectronic as well as thermoelectric devices. Metals have a zero band gap since there is an overlap between the valence and conduction bands. In a semiconductor, there is a band gap of around 1 eV while the band gap of insulators is much larger than in semiconductors.. © 2024 Nova Science Publishers, Inc. All rights reserved.
Açıklama
Anahtar Kelimeler
Band gap, DFT, FP-LAPW method, GGA
Kaynak
Methods and Applications of Ab-Initio Calculations
