Band Alignment at Ga  x  In 1– x  P/Al  y  In 1– y  P Alloy Interfaces from Hybrid Density Functional Theory Calculations | Zendy

Meier Lukas | Zendy; Braun Christian | Zendy; Hannappel Thomas | Zendy; Schmidt Wolf Gero | Zendy

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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.

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