The structural, elastic, electronic, and optical properties of Janus Zr2COT (T = S, Se, and Te) MXenes. (1st October 2022)

• Record Type: Journal Article
• Authors: Wang, Yanzong; Tao, Yuan; Zhang, Qinfang; Huang, Rui; Gao, Benling; Li, Zhongwen; Li, Guannan; Hu, Nan
• Is Part Of: Solid state communications. Volume 354(2022)
• Publication Date: 2022-10-01
• Subjects: Janus MXene -- Electronic structure -- Elastic property -- Optical property; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2022.114893
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: The structural, elastic, electronic, and optical properties of Janus Zr2 COT (T = S, Se, and Te) MXenes have been investigated using the first-principles calculations. Their stability is confirmed by the elastic properties, phonon spectrum analysis, and molecular dynamics simulations. The elastic properties of the Zr2 COT MXenes are isotropic. Moreover, the Young's modulus ( Y ) and Poisson's ratio (ν) decrease and increase with the element changing from S to Te, respectively. The electronic structures show that the Zr2 COS is an indirect band gap semiconductor, whereas the Zr2 COSe and Zr2 COTe turn into metal. Furthermore, the semiconductor-metal and metal-semiconductor transitions for Zr2 COS and Zr2 COSe can be induced by strain engineering, respectively. The dielectric function, absorption coefficient, and refractive index of the Zr2 COS can be modulated by applying tensile strain. Significantly, the Zr2 COS shows high absorption in the visible and ultraviolet regions. The static dielectric constant ε 1 (0) and static refractive index n (0) decrease monotonously with the increase of the tensile strain. These results show the promising potential applications of Zr2 COT MXenes in sensors and optoelectronic nanodevices. Highlights: Semiconductor-metal transition can be realized by Janus surface functionalization. Elastic properties can be modulated by Janus surface functionalization. Semiconductor-metal and metal-semiconductor transitions can be obtained by applying strain. Optical properties of Zr2 COS can be tuned by applying strain.