Electronic structure and phase transition engineering in NbS2: Crucial role of van der Waals interactions

doi:10.1088/1674-1056/ab8214

Abstract Based on first-principles simulations, we revisit the crystal structures, electronic structures, and structural stability of the layered transition metal dichalcogenides (TMDCs) NbS₂, and shed more light on the crucial roles of the van der Waals (vdW) interactions. Theoretically calculated results imply that the vdW corrections are important to reproduce the layered crystal structure, which is significant to correctly describe the electronic structure of NbS₂. More interestingly, under hydrostatic pressure or tensile strain in ab plane, an isostructural phase transition from two-dimensional layered structure to three-dimensional bulk in the I4/mmm phase has been uncovered. The abnormal structural transition is closely related to the electronic structure instability and interlayer bonding effects. The interlayer Nb-S distances collapse and the interlayer vdW interactions disappear, concomitant with new covalent bond emerging and increasing coordination number. Present work highlights the significance of the vdW interactions, and provides new insights on the unconventional structural transitions in NbS₂, which will attract wide audience working in the hectic field of TMDCs.

Keywords: NbS₂ high pressure phase transition van der Waals (vdW) interactions

Received: 06 February 2020
Revised: 13 March 2020
Accepted manuscript online:

PACS:	62.50.-p	(High-pressure effects in solids and liquids)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11864008) and Guangxi Natural Science Foundation, China (Grant Nos. 2018GXNSFAA138185 and 2018AD19200). High performance computational resources provided by LvLiang Cloud Computing Center of China and National Supercomputer Center on TianHe-2 are gratefully acknowledged.

Corresponding Authors: Xing Ming
E-mail: mingxing@glut.edu.cn

Cite this article:

Wei Wang(王威), Wen Lei(雷文), Xiaojun Zheng(郑晓军), Huan Li(黎欢), Xin Tang(唐鑫), Xing Ming(明星) Electronic structure and phase transition engineering in NbS₂: Crucial role of van der Waals interactions 2020 Chin. Phys. B 29 056201

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Electronic structure and phase transition engineering in NbS2: Crucial role of van der Waals interactions

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Electronic structure and phase transition engineering in NbS₂: Crucial role of van der Waals interactions