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Abstract
In this work, first-principle calculations based on density functional theory are employed to investigate how chlorine doping influences the elastic moduli, ductility, and lattice thermal conductivity of Bi2O2Se, aiming to explore an effective method to improve its mechanical properties for its applications under thermal stress. Our findings reveal that chlorine(Cl) doping significantly affects the electronic structure and mechanical properties of Bi2O2Se. The electrons are distributed on the Fermi level, and the Cl-doped Bi2O2Se exhibits metal-like properties. In addition, Cl doping enhances the ductility and toughness of Bi2O2Se and reduces its lattice thermal conductivity. These results suggest that Cl doping is an effective approach for tuning the mechanical properties of Bi2O2Se.
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