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The surface segregation of indium atoms in InGaAs is investigated usingfirst-principles calculations based on density functional theory. Through thecalculation of segregation energies for (100), (110), and (111) surfaces ofGaAs we analyze the decisive role of surface orientation on indium segregation.Further, our calculations reveal that the variation of segregation energy as afunction of applied strain strongly depends on surface reconstruction. Obtainedsegregation energy trends are discussed in light of atomic bonding probed viaintegrated crystal orbital Hamilton population. Results presented in this paperare anticipated to guide experimental efforts to achieve control on Insegregation by managing As-flux along with the application of strain.

Influence of surface structure and strain on indium segregation in InGaAs: a first-principles investigation