Ga3Te3I: novel 1D and 2D semiconductor materials with promising electronic and optical properties

Abstract

Due to their unique properties and potential applications, low-dimensional van der Waals (vdW) materials, including two-dimensional (2D) nanosheets and one-dimensional (1D) atomic chains, have caused widespread interest. Herein, based on first-principles calculations, we introduce a Ga3Te3I material as an example of novel 2D- and 1D-vdW-based materials. The 2D monlayer and 1D nanochain of Ga3Te3I can be isolated from their bulk counterpart by mechanical exfoliation and possess good dynamical and thermal stability. The electronic, transport, and optical properties of 2D monolayer and 1D nanochain were studied comprehensively. Remarkably, the modest band gaps, 1.98 eV and 2.29 eV for 2D monolayer and 1D nanochain, endow low-dimensional Ga3Te3I materials with promising visible light-harvesting capability and charge carrier mobility. And the electronic properties can be effectively adjusted by the applied strain. Interestingly, 1D Ga3Te3I nanochain exhibits superior mechanical elasticity, which is comparable to those of most reported 1D materials. These highly desirable properties make low-dimensional Ga3Te3I materials reliable candidates in future electronic, optoelectronic, and photovoltaic devices.