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First-principle natural band alignment of GaN / dilute-As GaNAs alloy
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Density functional theory
(DFT) calculations with the local density approximation (LDA) functional are employed to investigate the band alignment of dilute-As GaNAs alloys with respect to the GaN
alloy. Conduction and valence band positions of dilute-As GaNAs alloy with respect to the GaN
alloy on an absolute energy scale are determined from the combination of bulk and surface DFT calculations. The resulting GaN / GaNAs conduction to valence band offset ratio is found as approximately 5:95. Our theoretical finding is in good agreement with experimental observation, indicating the upward movements of valence band at low-As content dilute-As GaNAs are mainly responsible for the drastic reduction of the GaN
band gap. In addition, type-I band alignment of GaN / GaNAs is suggested as a reasonable approach for future device implementation with dilute-As GaNAs quantum well, and possible type-II quantum well active region can be formed by using InGaN / dilute-As GaNAs heterostructure.
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