A Comparative Study of Electronic, Optical, and Thermoelectric Properties of Zn-Doped Bulk and Monolayer SnSe Using Ab Initio Calculations.

In this study, we explore the effects of Zn doping on the electronic, optical, and thermoelectric properties of α-SnSe in bulk and monolayer forms, employing density functional theory calculations. By varying the doping concentrations, we aim to understand the characteristics of Zn-doped SnSe in both systems. Our analysis of the electronic band structure using (PBE), (SCAN), and (HSE06) functionals reveals that all doped systems exhibit semiconductor-like behavior, making them suitable for applications in optoelectronics and photovoltaics. Notably, the conduction bands in SnSe monolayers undergo changes depending on the Zn concentration. Furthermore, the optical analysis indicates a decrease in the dielectric constant when transitioning from bulk to monolayer forms, which is advantageous for capacitor production. Moreover, heavily doped SnSe monolayers hold promise for deep ultraviolet applications. Examining the thermoelectric transport properties, we observe that Zn doping enhances the electrical conductivity in bulk SnSe at temperatures below 500 K. However, the electronic thermal conductivity of monolayer samples is lower compared to bulk samples, and it decreases consistently with increasing Zn concentrations. Additionally, the Zn-doped 2D samples exhibit high Seebeck coefficients across most of the temperature ranges investigated.