Premium
Band Alignment at Ga x In 1– x P/Al y In 1– y P Alloy Interfaces from Hybrid Density Functional Theory Calculations
Author(s) -
Meier Lukas,
Braun Christian,
Hannappel Thomas,
Schmidt Wolf Gero
Publication year - 2021
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.202000463
Subject(s) - alloy , conduction band , crystallography , crossover , valence band , valence (chemistry) , materials science , band offset , condensed matter physics , band gap , chemistry , physics , electron , metallurgy , organic chemistry , quantum mechanics , artificial intelligence , computer science
The composition dependence of the natural band alignment at the Ga x In 1– x P/Al y In 1– y P alloy interface is investigated via hybrid functional based density functional theory. The direct–indirect crossover for the Ga x In 1– x P and Al y In 1– y P alloys is calculated to occur for x = 0.9 and y = 0.43. The calculated Ga x In 1– x P/Al y In 1– y P interface band alignment shows a crossover from type‐I to type‐II with increasing Ga content x . The valence band offset is essentially positive irrespective of the alloy compositions, and amounts up to 0.56 eV. The conduction band offset varies between −0.85 and 1.16 eV.