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

• Published in: Journal of molecular modeling 2024-02, Vol.30 (2), p.27-27, Article 27
• Main Authors: Su, Dan, Liu, Guili, Wei, Ran, Ma, Mengting, Mu, Yansong, Yang, Zhonghua, Zhang, Guoying
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Controllability; Convergence; Criteria; Deformation effects; Density functional theory; Density of states; Doping; Doppler effect; Energy gap; First principles; Molecular Medicine; Molybdenum compounds; Optical properties; Optimization; Optoelectronic devices; Orbitals; Original Paper; Photoelectric effect; Photoelectricity; Plane waves; Red shift; Shear deformation; Theoretical and Computational Chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-024-05828-0

Context In this study, the electronic structures and optical properties of the pure MoSe 2 and O-doped MoSe 2 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 2 in the field of optoelectronic devices. The findings indicate that both pure MoSe 2 and O-doped MoSe 2 systems are somewhat impacted by shear deformation. The pure MoSe 2 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 2 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 2 system are gradually red-shifted toward the low-energy region with the increase of shear deformation. The dielectric function of the O-doped MoSe 2 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 2 system may be modulated effectively by shear deformation, providing a theoretical foundation for expanding the usage of MoSe 2 materials in the field of optoelectronic devices. Methods 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 −5 eV/atom, the force convergence criterion is