In this study, we systemically investigate the effects of tungsten doping on the structural, electronic, and mechanical properties of Bi 2 O 2 Se by using the firstprinciples method. It is found that tungsten doping significantly influences the electronic structure and mechanical properties of Bi 2 O 2 Se. The electrons are distributed on the Fermi level, and the doped Bi 2 O 2 Se exhibits metallic-like character. Meanwhile, tungsten doping improves the ductility and toughness of Bi 2 O 2 Se and reduces its lattice thermal conductivity. This study demonstrates that tungsten doping is an effective method to engineer the physical properties of Bi 2 O 2 Se.
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