First-principle natural band alignment of GaN / dilute-As GaNAs alloy

Autor: Chee-Keong Tan, Nelson Tansu
Jazyk: angličtina
Rok vydání: 2015
Předmět:
Zdroj: AIP Advances, Vol 5, Iss 1, Pp 017129-017129-8 (2015)
Druh dokumentu: article
ISSN: 2158-3226
DOI: 10.1063/1.4906569
Popis: 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 energy 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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