The effect of uniaxial compressive and tensile strains on the structural, dynamical, electronic, and optical properties of ZrCl2 monolayer: Ab-initio calculations

被引:0
作者
Alqurashi, Hind [1 ]
Hamad, Bothina [2 ]
Manasreh, M. O. [3 ]
机构
[1] Al Baha Univ, Coll Sci, Phys Dept, Alaqiq 65779, Saudi Arabia
[2] Univ Arkansas, Dept Phys, Fayetteville, AR 72701 USA
[3] Univ Arkansas, Dept Elect Engn, Fayetteville, AR 72701 USA
来源
CHEMICAL PHYSICS IMPACT | 2025年 / 10卷
基金
美国国家科学基金会;
关键词
Density functional theory (DFT); Tensile strain; Optical properties; Optoelectronic applications; TOTAL-ENERGY CALCULATIONS; FIELD; PHOSPHORUS; CRYSTAL; FAMILY; HALIDE;
D O I
10.1016/j.chphi.2025.100828
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Recently, the two-dimensional material zirconium dihalide (ZrCl2) has received a significant attention for prospective device applications due to its unique electronic, mechanical, magnetic, and topological properties. This work reports theoretical predictions for the structural, dynamical, electronic, and optical properties of ZrCl2 under uniaxial compressive and tensile strains using density functional theory (DFT). The band gap structures were found to be highly sensitive to the uniaxial compressive and tensile strains of ZrCl2 monolayer (ML). The unstrained ZrCl2 ML has a semiconducting behavior with an indirect band gap of 1.19 eV. Under the uniaxial compressive tensile stress (epsilon x) of- 6%,- 4%,- 2%, the ZrCl2 ML retains the semiconducting behavior with indirect band gaps of 0.00, 0.30, 0.73, respectively. However, the ZrCl2 ML has a semiconductor behavior with direct band gaps of 0.91, 0.56, and 0.41 eV for applied tensile strains of 2%, 4%, and 6%, respectively. In addition, the optical properties of ZrCl2 ML are calculated, and the optical absorption is found to exhibit a significant anisotropy in the photon energy range of 0- 13 eV. Based on the result of the optical properties, a ZrCl2 ML is expected to potentially be a candidate for optoelectronic applications, such as an infrared photodetector.
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页数:7
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