以第一性原理研究单层二硫化钼压电特性  

First principle study of the single layer MoS2 piezoelectric properties

作　　者：许婧 罗静 李明林[1] XU Jing;LUO Jing;LI Minglin(School of Mechanical Engineering and Automation,Fuzhou University,Fuzhou,Fujian 350108,China;Xiamen Tungsten Co,Ltd,Xiamen,Fujian 361000,China)

机构地区：[1]福州大学机械工程及自动化学院,福建福州350108 [2]厦门钨业股份有限公司,福建厦门361000

出　　处：《福州大学学报（自然科学版）》2019年第4期477-481,488,共6页Journal of Fuzhou University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(50903017)

摘　　要：基于密度泛函第一性原理计算方法,分别采用LDA、PBE和PW91三种交换关联泛函,研究半导体性单层二硫化钼的压电特性.针对三种交换关联泛函,研究获得二硫化钼晶格结构参数、基本电学特性、材料弹性常数和压电系数.结果显示基于LDA泛函获得的带隙更接近于实验结果,而基于PBE和PW91泛函获得的晶格结构参数、杨氏模量和压电系数较为一致,且更接近于实验结果.Based on the first principles of density functional theory,the piezoelectric properties of semiconducting monolayer molybdenum disulfide were studied by using three exchange correlation functionals of LDA,PBE and PW91.For the three exchange correlation functionals,the lattice structure parameters,electrical properties,material elastic constants and piezoelectric coefficients of SLMoS 2 were obtained.The results show that the band gap obtained based on the LDA functional is closer to the experimentally measuring value,and those parameters,such as lattice structure parameters,Young’s modulus and piezoelectric coefficient,obtained with the PBE and PW91 functionals are more consistent with each other and closer to the experimental results.

关 键 词：单层二硫化钼 压电特性 第一性原理 交换关联泛函 

分 类 号：O47[理学—半导体物理] O73[理学—物理]