The Effects of Chlorine Doping on the Thermoelectric Properties of Bi2O2Se

Abstract

In this study, we investigate the effects of chlorine doping on the structural, electronic, and thermoelectric properties of Bi2O2Se by employing density functional theory combined with semiclassical Boltzmann transport theory. It is shown that chlorine doping has significant effects on the electronic structure and thermoelectric properties of Bi2O2Se. As chlorine is incorporated into the selenium sites in Bi2O2Se, additional electrons are acquired, thereby inducing metallic properties in chlorine-doped Bi2O2Se. Meanwhile, Cl doping leads to an increase in the electrical conductivity of Bi2O2Se at room temperature by 25 times (from 358.59 S/cm to 9390 S/cm), and the power factor is enhanced by a factor of 2.12 (from 4.04 mW/mK2 to 12.59 mW/mK2). This study demonstrates that chlorine doping is an effective method to modify the physical properties of Bi2O2Se.