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Electronic, optical, and transport properties of single-layer ZrTeS4: a DFT study.
- Source :
- New Journal of Chemistry; 5/21/2023, Vol. 47 Issue 19, p9124-9133, 10p
- Publication Year :
- 2023
-
Abstract
- In this paper, we propose the novel ZrTeS<subscript>4</subscript> single layer and investigate its properties using first-principles calculations. In the equilibrium state, the ZrTeS<subscript>4</subscript> single layer has an anisotropic lattice with high structural stability. The direct band gap of ZrTeS<subscript>4</subscript> is found to be approximately 1.89 eV. Like other narrow-band-gap 2D materials, ZrTeS<subscript>4</subscript> is rather ductile, however its Poisson's ratio is close to that of graphene. Single-layer ZrTeS<subscript>4</subscript> is expected to be a promising non-linear optical material due to its good birefringence and perfect transparency in most of the infrared region. Single-layer ZrTeS<subscript>4</subscript> is favorable for hole–electron separation because it only allows fast mobility of electrons along the x-axis. The absorption coefficient α(ω) is very high in the visible region (at 10<superscript>5</superscript> cm<superscript>−1</superscript>) and ultra-violet region (at 10<superscript>6</superscript> cm<superscript>−1</superscript>). The electronic and optical properties of single-layer ZrTeS<subscript>4</subscript> can be tuned by applying different strains. It is reasonable to suggest single-layer ZrTeS<subscript>4</subscript> as a good candidate for optoelectronic applications. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 11440546
- Volume :
- 47
- Issue :
- 19
- Database :
- Complementary Index
- Journal :
- New Journal of Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 163740929
- Full Text :
- https://doi.org/10.1039/d3nj00769c