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Electronic structure in 1T-ZrS<sub>2</sub> monolayer by strain

Author:
Qianqian Xin  Xu Zhao  Xu Ma  Ninghua Wu  Xiaomeng Liu  Shuyi Wei  


Journal:
Physica E: Low-dimensional Systems and Nanostructures


Issue Date:
2017


Abstract(summary):

Abstract We report electronic structure of 1T-ZrS 2 monolayer with biaxial strain from −10% to 15%, basing the first principles calculations. Our calculation results indicate that the band structure of ZrS 2 monolayer was changed clearly. The location of conduction band minimum (CBM) and valence band maximum (VBM) changed with the variation of isotropic strain. At compressive strain, the location of CBM and VBM retains at M and Γ point, respectively. The band gap of ZrS 2 monolayer decreases from 1.111 eV to 0 eV when compressive strain increases from 0% to −8%, which means that the ZrS 2 monolayer turns to metal at −8% compressive strain. Under the tensile strain, the ZrS 2 monolayer also retains be an indirect band gap semiconductor. The location of CBM moves from M to Γ point and the location of VBM moves along Γ-A-K-Γ direction. The band gap of ZrS 2 monolayer firstly increases and then decreases and the biggest band gap is 1.577 eV at tensile strain 6%. We can see the compression strain is more effective than tensile strain in modulating band gap of 1T-ZrS 2 monolayer. Highlights • Conduction band minimum (CBM) and valence band maximum (VBM) are changed under the variation of isotropic strain. • ZrS 2 monolayer turns to metal at −8% compressive strain. • The biggest band gap of 1T-ZrS 2 monolayer is 1.577 eV at tensile strain 6%. • Compression strain is more effective than tensile strain in modulating band-gap of ZrS 2 monolayer.


Page:
87-87


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