Two dimensional monolayers TetraHex-CX2 (X = N, P, As, and Sb) with superior electronic, mechanical and optical properties. Issue 48 (30th November 2022)

• Record Type: Journal Article
• Authors: Liu, Wei; Wang, Jun; Zheng, Xingwen; Zhang, Kaiming; Liu, Xiaoqiang
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 48(2022)
• Page Start: 29601
• Page End: 29608
• Publication Date: 2022-11-30
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp04525g
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Novel 2D materials Tetrahex-CX2 (X = N, P, As, and Sb) with superior electronic, mechanical and optical properties. Abstract : The discovery of graphene in 2004 opened a new world of two dimensional (2D) materials, stimulating the broad explorations of other novel 2D carbon structures and their derivatives in many materials fields. Although many 2D materials have been proposed theoretically, the experimental fabrication of them remains a big challenge, leading to more efforts to explore novel 2D materials with excellent properties. Here, we constructed four 2D monolayers TetraHex-CX2 (X = N, P, As, and Sb) using first-principles calculations. These thin materials composed of tetragonal and hexagonal rings exhibit good stabilities, extraordinarily flexible mechanical properties, indirect bandgaps (≤2.30 eV except TetraHex-CN2 ) with a semiconducting nature and a strong optical absorption up to 10 5 cm −1, showing the potential nanomechanical, nanoelectronic and optoelectronic applications. On building the structure–property relationship, we found that the Pauling electronegativity of X has an important influence on the electronic and mechanical properties of CX2, which provides a significant understanding of the fundamental origin of materials properties and is helpful to design novel 2D materials with special properties.