Liu Wei, Wang Jun, Zheng Xingwen, Zhang Kaiming, Liu Xiaoqiang
School of Chemistry and Environmental Engineering, Sichuan University of Science & Engineering, Zigong, Sichuan 643000, P. R. China.
Phys Chem Chem Phys. 2022 Dec 14;24(48):29601-29608. doi: 10.1039/d2cp04525g.
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-CX (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-CN) with a semiconducting nature and a strong optical absorption up to 10 cm, 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 CX, which provides a significant understanding of the fundamental origin of materials properties and is helpful to design novel 2D materials with special properties.
2004年石墨烯的发现开启了二维（2D）材料的全新世界，激发了在许多材料领域对其他新型二维碳结构及其衍生物的广泛探索。尽管从理论上已经提出了许多二维材料，但其实验制备仍然是一个巨大的挑战，这促使人们更加努力地去探索具有优异性能的新型二维材料。在此，我们利用第一性原理计算构建了四种二维单层TetraHex-CX（X = N、P、As和Sb）。这些由四边形和六边形环组成的薄材料表现出良好的稳定性、极其灵活的机械性能、具有半导体性质的间接带隙（除TetraHex-CN外≤2.30 eV）以及高达10 cm的强光学吸收，显示出潜在的纳米机械、纳米电子和光电子应用前景。在建立结构-性能关系时，我们发现X的鲍林电负性对CX的电子和机械性能有重要影响，这为理解材料性能的基本起源提供了重要依据，并有助于设计具有特殊性能的新型二维材料。
