The effects of tungsten doping on the mechanical properties of Bi2O2Se

Abstract

AbstractIn this study, we systemically investigate the effects of tungsten doping on the structural, electronic, and mechanical properties of Bi2O2Se by using the first‐principles method. It is found that tungsten doping significantly influences the electronic structure and mechanical properties of Bi2O2Se. The electrons are distributed on the Fermi level, and the doped Bi2O2Se exhibits metallic‐like character. Meanwhile, tungsten doping improves the ductility and toughness of Bi2O2Se and reduces its lattice thermal conductivity. This study demonstrates that tungsten doping is an effective method to engineer the physical properties of Bi2O2Se.