Theoretical Study on Influence of Shear Strain on Electronic Structure and Optical Properties of Mn Doped MoS2

doi:10.16553/j.cnki.issn1000-985x.2025.0185

Abstract

Abstract: Performed the CASTEP code based on the density functional theory （DFT），the crystal structures，electronic structures and optical properties of Mn doped monolayer MoS₂were_{studied in this paper，the regulation of shear strain on electronic structures and optical properties of （Mo， Mn）S₂ systems were systematically investigated. The results show that the formation energy of Mn_Mo defect is the smallest for substituted defects in Mn doped MoS₂. The introduction of Mn_Mo defect reduces the band gap MoS₂ and improves the absorption ability of doped system for visible and infrared photons. Because of the appearance of impurity energy levels induced by Mn_Mo，the absorption edge of optical absorption spectrum of doped system falls in the infrared region. When the shear strain is applied， the band gap of the doped system changes， which affect the optical properties of Mn doped MoS₂ system. The band gap of doped system under different shear strains is related to the magnitude of crystal field splitting energy. Under the shear strain of -4%，the triangular prism crystal field formed by the six S atoms around Mn atom has a relatively small effect on Mn-3d electrons，and the band gap of Mn doped MoS₂ system is 0.42 eV，which means the energy required to absorb photons for the valence band top electrons to transition to the conduction band bottom pairs is the smallest. The Mn doped MoS₂ system under shear strain shows the best improvement in the absorption ability of photons in the infrared region with the maximum absorption amplitude.The application of shear strain has an effect on the complex dielectric function and reflection coefficient of the doped system. The application of negative shear strain is beneficial to improve the complex dielectric function of doped system in the low-energy region，promote the transition probability of valence electrons and the separation of photogenerated electron hole pairs in doped system，which result in significant improvement in the photocatalytic performance of doped system. Moreover，the optical properties of doped system are also related to the doping concentration of Mn_Mo defects. Under the shear strain of -4%，the optical absorption amplitude of the system uniformly doped with four Mn_Mo is the largest in the visible and infrared light regions， and the corresponding Mn_Mo doping mole fraction is 5.3%. This results provide a new approach for the application of MoS₂ in the field of optics.}

Key words: MoS₂; Mn doping; shear strain; optical property; first-principles calculation

CLC Number:

O433

KONG Jiaxu, LIN Xueling, PAN Fengchun. Theoretical Study on Influence of Shear Strain on Electronic Structure and Optical Properties of Mn Doped MoS₂[J]. Journal of Synthetic Crystals, 2026, 55(1): 128-141.

Figures/Tables 14

Fig.1 Structure diagram of crystal structure. （a） Vertical（top） and side（bottom） views of MoS2 supercell structure；（b） point taking path in first Brillouin zone；（c） triangular prism structure formed by six nearest neighboring S atoms around doped Mn atom

Fig.2 Optical absorption spectra of intrinsic MoS2 and MnMo systems without shear strain

Fig.3 Band structures of intrinsic MoS2 （a） and MnMo system （b） without shear strain

Fig.4 TDOS of intrinsic MoS2 and MnMo system without strain （a）， and PDOS of MnMo system under different shear strains （b）

Fig.5 Variation of optical absorption spectra of MnMo system with shear strain

Fig.6 Band structures of MnMo system under different shear strains

Fig.7 Variation of crystal structures of MnMo system with shear strain

Table 1 Volume of triangular prisms and band gap of MnMo system under different shear strains

Shear strain/%	-4	-2	0	2	4
Volume/Å³	14.53	12.57	12.23	12.13	11.75
Band gap/eV	0.42	0.44	0.45	0.63	0.90

Table 2 Bond population value， bond length and effective charge q* of doped Mn atom under different shear strains

Shear strain/%	Bond	Bond population value	Bond length/nm	q*
-4	Mn—S1（S4）	0.04	0.238	3.99
	Mn—S2（S5）	0.01	0.268	4.00
	Mn—S3（S6）	0.06	0.232	3.97
-2	Mn—S1（S4）	0.07	0.234	3.96
	Mn—S2（S5）	0.07	0.236	3.96
	Mn—S3（S6）	0.07	0.234	3.96
0	Mn—S1（S4）	0.07	0.234	3.96
	Mn—S2（S5）	0.07	0.230	3.96
	Mn—S3（S6）	0.07	0.234	3.96
2	Mn—S1（S4）	0.08	0.232	3.95
	Mn—S2（S5）	0.08	0.232	3.95
	Mn—S3（S6）	0.08	0.231	3.95
4	Mn—S1（S4）	0.08	0.230	3.95
	Mn—S2（S5）	0.08	0.230	3.95
	Mn—S3（S6）	0.08	0.230	3.95

Fig.8 Complex dielectric functions of MnMo system under different shear strains

Fig.9 Reflection coefficient of MnMo system under different shear strains

Fig.10 Optical absorption spectra of S（n） with shear strain of -4%

Fig.11 Schematic diagrams of four Mn atom doping positions in S（4） structural system

Fig.12 Optical absorption spectra of four structures in S（4） structural system

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Theoretical Study on Influence of Shear Strain on Electronic Structure and Optical Properties of Mn Doped MoS₂

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