Author(s)

CaiFei Qiao^*, ShiJun Xu, YuShan Lei, ShuQian Wang

Affiliation(s)

School of Sciences, Xi'an Technological University, Xi'an 710021, Shaanxi, China.

Corresponding Author

CaiFei Qiao

ABSTRACT

Based on the first-principles approach of density functional theory, the evolution of the structural and electronic properties of monolayer MoS₂ due to stress is investigated by using the CASTEP module in the Material Studio software, which mainly calculates the changes of the energy band structure of monolayer MoS₂ when it is under different stresses. The calculation results show that: after applying a tensile stress of 1% lattice strain to monolayer MoS₂, the bottom point of the conduction band in its energy band remains unchanged, but the top point of its valence band will be shifted, so that its energy band structure will be transformed from a direct band gap to an indirect band gap, and with the increase of the stress up to 10%, it still maintains the indirect band gap unchanged but with the consequent decrease of the forbidden band width. On the contrary, when the single-layer MoS₂ is compressed under a compressive stress, when compressed to -10%, the single-layer MoS₂ is transformed from a semiconductor to a metal, and the absorption ability of the light in the layer will be weakened, and the corresponding reflectance will be enhanced to the point of total reflection, which is the characteristic of the metal at this time.

KEYWORDS

MoS₂; First principles; Electronic properties; Stress

CITE THIS PAPER

CaiFei Qiao, ShiJun Xu, YuShan Lei, ShuQian Wang. Computation to structural and electronic properties evolution of monolayer MoS2 induced by stress. World Journal of Mathematics and Physics. 2025, 3(1): 28-33. DOI: https://doi.org/10.61784/wjmp3014.

REFERENCES

[1] Chen Zhenping. First-principles study of stress modulation of magnetic properties of 3d transition metal-doped monolayer molybdenum disulfide. Xiangtan University, 2015.

[2] Wu Musheng, Xu Bo, Liu Gang, et al. First-principles study of the effect of strain on the energy bands of monolayer molybdenum disulfide. Acta Physica Sinica, 2012, 61(22): 1-2.

[3] Jiang Jiutong. Catalytic properties of low-dimensional carbon materials and electronic properties of molybdenum disulfide. Jinan University, 2015.

[4] Hu Jiaqi. Electronic structure and optical properties of graphene-like two-dimensional materials. Xiamen University, 2019.

[5] Li Lixiang. First-principles study of the electronic structure and optical properties of ZnO under stresses. Yanshan University, 2008.

[6] Song Jianjun. Study of energy band structure of Si-based strain materials. Xidian University, 2008.

[7] Cen Weifu, Yang Yinye, Fan Menghui, et al. Effect of strain on the energy band structure and optical properties of the cubic phase Ca2P0.25Si0.75. Laser & Optoelectronics Progress, 2015, 31(2):1 03-106.

[8] Li Jia, Huang Wenqi, Zhang Peng, et al. A first-principles study of the effect of different strains on the optical properties of Ge. Chinese Journal of Luminescence, 2017, 38(6): 705-707.

[9] Pan Fengchun, Lin Xueling, Wang Xuming. A theoretical study of the effect of strain on the magnetic and optical properties of (Ga,Mo)Sb. Acta Physica Sinica, 2022, 71(9): 8-10.

[10] Liu Kailong, Peng Dongsheng. Effect of tensile strain on the optoelectronic properties of monolayer molybdenum disulfide. Acta Physica Sinica, 2021, 70(21): 2-3.