Aliabad, H.A. RahnamayeBalci, Gulten Kavak2025-02-222025-02-222024979-889113972-5979-889113909-1https://hdl.handle.net/11468/29933In 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.eninfo:eu-repo/semantics/closedAccessBand gapDFTFP-LAPW methodGGABook Part91982-s2.0-85205587172