da Silva Barboza Elisangela, Dias Alexandre C, Craco Luis, Carara Sabrina S, da Costa Diego R, A S Pereira Teldo
Instituto de Física, Universidade Federal de Mato Grosso, 78060-900 Cuiabá, MT, Brazil.
Institute of Physics and International Center of Physics, University of Brasília, Brasília 70919-970, DF, Brazil.
ACS Omega. 2024 Nov 16;9(48):47710-47718. doi: 10.1021/acsomega.4c07598. eCollection 2024 Dec 3.
Based on first-principles calculations combined with a maximally localized Wannier function tight-binding method and the Bethe-Salpeter equation formalism, we theoretically investigate the effects of hydrostatic pressure on the electronic, excitonic, and optical properties of zinc blende boron arsenide. Our findings show: (i) a pressure-induced semiconductor-to-metallic phase transition without causing any change in the structural crystallographic ordering, (ii) a decrease in excitonic binding energy with increasing pressure as a consequence of band gap engineering, and (iii) a small excitonic response in the indirect absorption regime due to the indirect band gap.
基于第一性原理计算，结合最大局域化Wannier函数紧束缚方法和贝叶斯-萨尔皮特方程形式，我们从理论上研究了静水压力对闪锌矿结构砷化硼的电子、激子和光学性质的影响。我们的研究结果表明：（i）压力诱导的半导体到金属的相变，而结构晶体学有序性没有任何变化；（ii）由于带隙工程，激子结合能随压力增加而降低；（iii）由于间接带隙，在间接吸收区域存在小的激子响应。
