Lattice dynamics and thermoelectric properties of YCuSe2

Yttrium copper di-selenide is a cheap compound having low toxicity with potential solar cell application. Understanding the thermal transport properties of YCuSe2 is crucial for the design of an efficient solar cell since it may provide insight on device lifetime and stability. However, no experimental data on the thermal and thermoelectric properties of YCuSe2 exist. This could be attributed to the difficulty in obtaining the lattice thermal conductivity of materials due to complex nature of the experiments involved as well as the demanding computational resources required for simulation studies. The goal of this study is to fill this information gap through a theoretical prediction based on density functional theory and Boltzmann transport equations in order to shed some light on the possibility of using YCuSe2 in thermoelectric and photovoltaic applications.