Growth and properties of AlSbBi thin films by molecular beam epitaxy

Zhang, Xiaolei; Zhang, Yanchao; Li, Yue; Liang, H.; Chi, Chaodan; Wu, Yi; Ou, Xin; Wang, Shumin

doi:10.1016/j.jallcom.2019.05.300

Cited by 5 publications

(1 citation statement)

References 19 publications

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“…Some optoelectronic structures based on dilute bismides such as photodetectors [12][13][14] and re cently even laser structures [15,16], have been developed and shown promising results, encouraging further devel opment. It is evident, that dilute bismides are an active field of research, with focus not only on Ga-and In-based III-V:Bi systems, but now also extending to Al-based, with AlSb 1 _ x Bi x having been synthesized for the first as recently as last year [17].…”

Section: Introductionmentioning

confidence: 99%

Modified band alignment method to obtain hybrid functional accuracy from standard DFT: Application to defects in highly mismatched III-V:Bi alloys

Polak

Kudrawiec

Jacobs

et al. 2021

Phys. Rev. Materials

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This paper provides an accurate theoretical defect energy database for pure and Bi-containing 111-V (111-V:Bi) materials and investigates efficient methods for high-throughput defect calculations based on corrections of results obtained with local and semi-local functionals. Point defects as well as nearest-neighbor and second-nearest-neighbor pair defects were investigated in charge states ranging from -5 to 5. Ga-V:Bi systems (GaP:Bi, GaAs:Bi, and GaSb:Bi) were thoroughly investigated with significantly slower, higher fidelity hybrid Heyd-Scuseria-Ernzerhof (HSE) and significantly faster, lower fidelity local density approximation (LDA) calculations. In both approaches spurious electrostatic interactions were corrected with the Freysoldt correction. The results were verified against available experimental results and used to assess the accuracy of a previous band alignment correction. Here, a modified band alignment method is proposed in order to better predict the HSE values from the LDA ones. The proposed method allows prediction of defect energies with values that approximate those from the HSE functional at the computational cost of LDA (about 20x faster for the systems studied here). Tests of selected point defects in In-V :Bi materials resulted in corrected LDA values having a mean absolute error (MAE) = 0.175 eV for defect levels vs. HSE. The method was further verified on an external database of defects and impurities in CdX (X=S, Se, Te) systems, yielding a MAE = 0.194 eV. These tests demonstrate the correction to be sufficient for qualitative and semi-quantitative predictions, and may suggest transferability to many semiconductor systems without significant loss in accuracy. Properties of the remaining In-V :Bi defects and all Al-V :Bi defects were predicted with the use of the modified band alignment method.

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