2018/12/04 by Tilak Das, Xavier Rocquefelte, Das, Tilak +3
Chemistry · Engineering · Materials Science · #Advanced Physical and Chemical Molecular Interactions #Advanced Semiconductor Detectors and Materials #Chalcogenide Semiconductor Thin Films #Chemical and Physical Properties of Materials #FOS: Physical sciences #Ga2O3 and related materials #Materials Science (cond-mat.mtrl-sci) #Metallurgical and Alloy Processes
paper · pdf · doi:10.48550/arxiv.1812.01293
openalex publication_date 2018/12/04 · openalex created_date 2022/08/01 · openalex updated_date 2026/07/28
The challenge of finding an absolute reference energy from first-principles\nsimulations to realigning semiconductor's valence band-top and conduction\nband-bottom, a theoretical methodology is proposed based on plane-wave\ncalculations as implemented within state-of-art density functional theory. We\nhave studied some of inorganic binary semiconductors, including both oxides and\nnon-oxides, as for example rutile- and anatase TiO2, wurtzite ZnO, rutile SnO2,\nblende phase of GaP, GaAs, InP, ZnTe, CdS, CdSe, and SiC, those are well known\nand qualitatively important for photoelectrochemical, optoelectronic device\napplications in their standalone and/or heterostructure morphologies. The\ncalculated band-edges of these well known semiconductors are realigned with\nrespect to our proposed absolute vacuum reference energy, which is defined with\nour proposed corrections and compared to their available experimental values\nfrom flat-band measurement. The prediction is reasonably well agreed with known\nexperimental flat-band measured data. Our estimated mean absolute error bar for\nthese set of eleven compounds is ~ 0.17 eV, closer to the known experimental\nlimit 0.10-0.20 eV.\n