摘要
二维金属有机框架材料是一种新型的二维材料,广泛应用于自旋电子器件、催化电极和气体传感等领域。文章采用第一性原理方法系统地研究了二维金属有机框架Ni_(3)C_(12)S_(12)的结构稳定性、力学性质和电子结构。电荷分析表明C-C和C-S为共价键,而S-Ni为离子键。分子动力学模拟表明该材料具有良好的结构稳定性,应归功于材料中各元素电子轨道的交互作用。计算了该材料的力学性质,其杨氏模量为31.7N/m,泊松比为0.403,剪切模量为11.308N/m。能带结构和态密度显示Ni_(3)C_(12)S_(12)是一种无磁性的间接带隙半导体材料,并存在自旋轨道耦合带隙,有望实现量子自旋霍尔效应。
The two-dimensional metal-organic frameworks are a new class of two-dimensional materials,which are widely used in the fields of spintronic devices,catalytic electrodes,and gas sensing.In this paper,the atomic structure,stability,mechanical properties,and electronic structure of two-dimensional metal-organic framework Ni_(3)C_(12)S_(12) have been systematically studied by first-principles calculation.The formed C-C and C-S are covalent bonds,while S-Ni is an ionic bond.The good structural stability of Ni_(3)C_(12)S_(12) is mainly attributed to the interaction of electron orbitals of each element in the material.The corresponding Youngs modulus is 31.7 N/m,Poisson's ratio is 0.403,and the shear modulus is 11.308 N/m.The material is a nonmagnetic semiconductor with an indirect bandgap of 0.128 eV and possesses a spin-orbit coupling band-gap.The Ni_(3)C_(12)S_(12) is expected to realize quantum spin Hall effect.
作者
冯振
向燕宁
郭昌
方苗苗
FENG Zhen;XIANG Yanning;GUO Chang;FANG Miaomiao(School of Materials Science and Engineering,Henan Institute of Technology,Xinxiang 453003,China;School of Physics,Henan Normal University,Xinxiang 453007,China;School of Computer Science and Technology,Henan Institute of Technology,Xinxiang 453003,China)
出处
《河南工学院学报》
CAS
2022年第4期27-31,共5页
Journal of Henan Institute of Technology
基金
河南省教育厅高等学校重点科研项目(21A480004)
新乡市科技攻关计划项目(GG2021019)。
