Anisotropic optical property of ferroelectric Bi2O2X(X = S,Se,Te) monolayer and strain engineering

Abstract

Based on the first-principles calculations, ferroelectric Bi2O2X(X = S,Se,Te) monolayers with unequivalent in-plane lattice constants are confirmed to be the ground state, which is consistent with the experiment result (Ghosh et al 2019 Nano Lett. 19 5703–09), and the anisotropic optical property is firstly investigated. We find that the polarizations of Bi2O2X monolayers points along the direction of a-axis, and Bi2O2Te monolayer process the largest polarization. Furthermore, both the biaxial and uniaxial strains are favor for the enhancement of polarization of Bi2O2X monolayers. It should be mentioned that the type of band gap will convert from indirect to direct for Bi2O2Te monolayer when the a-axial tensile strain is larger than 2%. At last, the optical absorption coefficient for Bi2O2X monolayers are calculated, and we obtain that Bi2O2Te monolayer has the strongest optical absorption within the range of visible light, the anisotropy and possible strain engineering to improve the optical absorption are discussed in detail. Our findings are significant in fields of optoelectronics and photovoltaics.