Details

Autor(en) / Beteiligte

• Su, Dan
• Liu, Guili
• Wei, Ran
• Ma, Mengting
• Mu, Yansong
• Yang, Zhonghua
• Zhang, Guoying

Titel

Effect of O-doping on electronic and optical properties of monolayer MoSe 2 under shear deformation

Ist Teil von

• Journal of molecular modeling, 2024-01, Vol.30 (2), p.27

Ort / Verlag

Germany

Erscheinungsjahr

2024

Quelle

Springer LINK 全文期刊数据库

Beschreibungen/Notizen

• In this study, the electronic structures and optical properties of the pure MoSe and O-doped MoSe 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 MoSe in the field of optoelectronic devices. The findings indicate that both pure MoSe and O-doped MoSe systems are somewhat impacted by shear deformation. The pure MoSe 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% shear deformation. According to the examination of the density of states, we find that the density of states of the pure MoSe system is mainly contributed by the Mo-d and Se-p orbitals, and the total density of states of the system after O-atom doping mainly originates from the results of the contributions of the Mo-d, Se-p, and O-p orbitals. Optical property analysis reveals that the conductivity and peak value of the pure MoSe system are gradually red-shifted toward the low-energy region with the increase of shear deformation. The dielectric function of the O-doped MoSe system is red-shifted in the region of 6~10% shear deformation, and the degree of red-shift rises with deformation amount. The findings demonstrate that the electrical structure and optical characteristics of the O-doped MoSe system may be modulated effectively by shear deformation, providing a theoretical foundation for expanding the usage of MoSe materials in the field of optoelectronic devices. This study is founded on the CASTEP module in the Materials-Studio software within the first-principles of the density-functional theory framework. The photoelectric properties of the intrinsic and doped systems under shear deformation are calculated using the Perdew-Burke-Ernzerh (PBE) of generalized function under the generalized gradient approximation (GGA). The Monkhorst-Pack special K-point sampling method is used in the calculations, and a 5 × 5 × 1 K-point grid is used for the calculations with a plane-wave truncation energy of 400 eV in the optimization of the structure of each model. After geometrical optimization, the energy convergence criterion for each atom is 1 × 10 eV/atom, the force convergence criterion is 0.05 eV/Å, and a vacuum layer of 20 Å in the c-direction is set.