Open AccessBand Alignment of the CuGaS2 Chalcopyrite Interfaces Studied by First-Principles Calculations
Author(s) -
J.E. Castellanos-Águila,
Pablo Palacios,
Gregorio García,
M.A. Olea-Amezcua,
J.F. RivasSilva,
P. Wahnón
Publication year - 2020
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.9b03362
Subject(s) - heterojunction , conduction band , semiconductor , density functional theory , condensed matter physics , lattice (music) , electronic band structure , materials science , semimetal , valence band , electron , valence (chemistry) , band gap , charge density , thermal conduction , chemistry , optoelectronics , computational chemistry , physics , organic chemistry , quantum mechanics , acoustics , composite material
The valence and conduction band offsets for both polar and nonpolar CuGaS 2 /CuAlSe 2 and CuGaS 2 /ZnSe interfaces were studied here by the state-of-the-art first-principles calculations. Using the hybrid functional calculations, we show that the CuGaS 2 /CuAlSe 2 and CuGaS 2 /ZnSe heterostructures in all interfaces form type II band alignment. The difference of valence and conduction band offsets is mainly due to lattice mismatch, generating stress in the interface and affecting the electronic properties of each material; meanwhile, the polarity configuration does not play an important role in these values. From the local density of states and the charge density, we can determine how the nature of the band alignments changes when the semiconductor conforms to each interface. This allows us to localize the electrons and holes at different sites of the interface.
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