Optical and thermoelectric properties of new Janus ZnMN2 (M = Ge, Sn, Si and N = S, Se, Te) monolayers: a first-principles study

Abstract

Thermoelectric materials have received great interest because they directly tap into the vast reserves of currently underused thermal energy, in an environmentally friendly manner. In this work, we investigated the electronic, optical and thermoelectric properties of novel ZnMN₂ (M = Ge, Sn, Si and N = S, Se, Te) monolayers by performing density functional theory calculations. The dynamic and thermal stabilities of ZnMN₂ (M = Ge, Sn, Si and N = S, Se, Te) monolayers were confirmed by their phonon band structures and ab initio molecular dynamics (AIMD) simulations, which showed that all the studied monolayers are stable. Calculated electronic band structures showed that ZnSiTe₂, ZnGeSe₂, and ZnSnTe₂ have a direct band gap, while the remaining monolayers have an indirect band gap. Optical properties in terms of the imaginary part of the dielectric function have also been investigated, which showed that all the first excitonic peaks lie in the visible region. Transport coefficients, such as the Seebeck coefficient (S), electrical conductivity (σ) and power factor (PF) were calculated using the Boltzmann theory and plotted against chemical potential. The results demonstrated that the peak values of the p-type region for the PF are greater than those of the n-type region. Notably, ZnSiTe₂ exhibits a large PF due to its smaller Seebeck coefficient and higher electrical conductivity compared to ZnSnS₂, indicating that it is a promising candidate for thermoelectric applications. Our findings reveal that ZnMN₂ (M = Ge, Sn, Si and N = S, Se, Te) monolayers open up new possibilities for optoelectronics and thermoelectric device applications.