Effect of O-doping on electronic and optical properties of monolayer MoSe2 under shear deformation

In this study, the electronic structures and optical properties of the pure MoSe2 and O-doped MoSe2 systems under different shear deformations are calculated based on the first-principles approach. It is hoped to provide new possibilities for the design of novel controllable optoelectronic devices and to provide guidance for the application of MoSe2 in the field of optoelectronic devices. The findings indicate that both pure MoSe2 and O-doped MoSe2 systems are somewhat impacted by shear deformation. The pure MoSe2 undergoes a transition from direct to indirect and then to direct bandgap under shear deformation, but still maintains the semiconductor properties. The bandgap of the doped system changes from a direct to an indirect bandgap at 8