Novel Braceletlike BiSbX₃ (X = S, Se) Monolayers with an In-Plane Negative Poisson’s Ratio and Anisotropic Photoelectric Properties

Abstract

In this work, we predict two novel two-dimensional (2D) auxetic materials, BiSbX 3 (X = S, Se) monolayers, through first-principles calculations. Attributed to their special braceletlike structure, the in-plane negative Poisson's ratio (NPR) of BiSbS 3 and BiSbSe 3 monolayers are as high as −0.25 and −0.26, respectively. The phonon dispersion calculations, ab initio molecular dynamics simulations, and elastic constants calculations demonstrate that these two monolayers possess excellent dynamic, thermal, and mechanical stabilities. The band gap values of BiSbS 3 and BiSbSe 3 calculated at the HSE level by considering the spin−orbit coupling (SOC) effect are 1.68 and 1.20 eV. The anisotropic carrier mobility and superior optical absorption indicate that they may shine in the next generation of electronic and optoelectronic devices. All of these discoveries not only enrich the types of auxetic materials but also provide a structural reference for designing new auxetic materials on the molecular level. Furthermore, they can provide theoretical guidance for future applications of BiSbX 3 (X = S, Se) monolayers in various fields.

Bi-based bracelet-like monolayer with negative in-plane Poisson’s ratio and enhanced photocatalytic performance: a first-principles study

“…Notably, at angles θ = 39 • , 141 • , 219 • , and 321 • , the in-plane NPR value of the AsBiTe 3 monolayer, with and without SOC reaches as high as −0.29 and − 0.25, respectively. These predicted values are comparable to that of auxetic BiSbSe 3 monolayer (−0.26) and Ga-phosphorene (−0.267) [16], and surpassing other materials such as GaPS 4 monolayer (−0.033), B 4 N (−0.032), bophorene (−0.04), penta-graphene (−0.07), and SiC 6 (−0.042) [57,[69][70][71]. This shows that the AsBiTe 3 monolayer is a flexible material.…”

Predicting Novel 2D AsBiX3 (X = S, Se, and Te) Auxetic Monolayers with Favorable Optical and Photocatalytic Water-Splitting Properties

“…Ammar et al 28 synthesized BiSbSe 3 films using a traditional direct fusion technique and explained the reduction of the optical band gap from amorphous to approximate crystalline state of BiSbSe 3 films. Guo et al 29 systematically investigated the properties of BiSbX 3 (X = S and Se) monolayers through first-principles calculations and demonstrated that the anisotropic carrier mobility and optical absorption coefficient provide a theoretical reference for their applications in electronic and optoelectronic devices. Recently, Zhan et al 30 reported that the XBiSe 3 (X = As and Sb) monolayers show high anisotropic mobility and enhanced optical absorption in the visible light region, and the AsBiSe 3 can match the conditions of the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) under 4% biaxial compression strain.…”