Author(s): Islam, MR (Islam, Md Rasidul); Islam, ASMJ (Islam, A. S. M. Jannatul); Liu, K (Liu, Kong); Wang, ZJ (Wang, Zhijie); Qu, SC (Qu, Shengchun); Wang, ZG (Wang, Zhanguo)

Source: CHEMICAL PHYSICS Volume: 551 Article Number: 111334 DOI: 10.1016/j.chemphys.2021.111334 Published: NOV 1 2021

Abstract: This study aims to thoroughly probe the effects of biaxial strain on the electronic, phonon, and optical properties of monolayer BSb using the first-principles density functional theory. Monolayer BSb shows an electronic bandgap of -0.286 eV in its direct K-point, and the bandgap is reduced to -0.248 eV when the spin-orbit coupling effect is introduced. The bandgap shows decreasing and increasing trend, respectively, when the compressive and tensile strains (-6% to + 6%) were applied. It is perceived that monolayer BSb loses its stability after compressive strains increased beyond -2%, while it remains stable for up to + 6% tensile strain. Besides, the strain-dependent optical properties, such as real and imaginary dielectric spectra and electron loss function, indicate that monolayer BSb has a superior light absorption capability both in the infrared (IR) and visible regions. Therefore, using biaxial strain, monolayer BSb can be made suitable for next-generation nanoelectronic and optoelectronic device applications.

Accession Number: WOS:000728394400001

ISSN: 0301-0104

eISSN: 1873-4421

Full Text: https://www.sciencedirect.com/science/article/pii/S0301010421002457?via%3Dihub