Tailoring of optoelectronic and thermal properties of silver doped tin selenide alloy for optoelectronic applications

Abstract

We investigated the theoretical effects of doping on the photovoltaic properties of SnₓAg₁₋ₓSe. The energy band structure and optical features of SnₓAg₁₋ₓSe (x = 4% and 8%) were calculated using density functional theory (DFT) within the full potential linearized augmented plane wave (FP-LAPW) method. For the treatment of the exchange and correlation potential, the generalized gradient approximation (GGA) was employed. We explored the orbital electronic states of the metallic atoms Sn, Se, and Ag. The statistics of the energy band dispersion as well as additional pertinent optical characteristics, such as the absorption coefficient, reflectivity, energy loss function, refractive index, extinction coefficient, and real optical conductivity parameters, were obtained using the complex dielectric function. To further examine the electrical transport (thermoelectric) characteristics, we utilized Boltzmann transport theory. Our findings suggest that these materials are promising candidates for thermoelectric power generation and cooling devices, particularly with an 8% Ag doping concentration. This concentration showed higher values of the Seebeck coefficient and lower thermal conductivity, indicating a dominance of holes over electrons. This study demonstrates the potential of these substances as promising materials with desirable properties for technological optoelectronic applications.