Strain regulation of the optoelectronic characteristics of arsenene/PtSeS heterostructure: promoting smart diagnosis.

contextThe advancement of novel sensing materials significantly enhances the precision of early disease diagnosis and treatment. This study focuses on the fabrication of nano-sensing materials, specifically Janus arsenene/PtSeS (stacking-I and stacking-II), and examines their performance in strain sensing. The calculation results indicate that both stacking configurations exhibit excellent thermodynamic stability, with formation energies of - 3.27 eV and - 3.35 eV, respectively. Electronic structure analysis shows that both are indirect bandgap semiconductors, with bandgap values of 1.229 eV and 0.845 eV, respectively, and charge transfer occurs at the interface (net transfer amounts of 0.26 |e| and 0.28 |e|, respectively). Under applied tensile or compressive strain, ranging from 0 to 4%, the bandgaps of both heterojunctions exhibit a gradual decrease or increase. In the visible light spectrum, the absorption coefficient of the heterojunctions approaches approximately 1.6 × 10

methodsAll density functional theory calculations were conducted utilizing the CASTEP software package. The electron-electron exchange interaction was addressed through the Perdew-Burke-Ernzerhof functional, which operates within the framework of the generalized gradient approximation. To mitigate the known issue of band gap underestimation associated with the PBE functional, the Heyd-Scuseria-Ernzerhof hybrid functional was employed to enhance the electronic structure and optical absorption properties of the arsenene/PtSeS heterojunction.