Electronic, Thermal Expanding, and Optical Absorption Properties of Transition Metal Dichalcogenides: A First-principles Study
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2018年第6期
论文作者：张会 吴延斌
文章页码：1355 - 1359
摘 要：A comprehensive investigation was made on the electronic structure, thermal expansion coefficient and light absorption spectrum of total six transition metal dichalcogenides（TMDs） compounds with formula of MX2（M=Mo, W, Cr, X=S, Se）. First, an indirect-direct band gap transition from bulk to singlelayer was declared for all the six compounds. Moreover, the detailed lattice constants and thermal expansion coefficients provided in the paper were the key information for designing MX2-based field effect transistors. Finally, the calculated optical absorption spectra demonstrate that these compounds can effectively utilize solar energy and are good photo catalyst candidates. All these present findings will benefit the design of new generation of novel two-dimensional materials.
张会1,2，吴延斌1
1. Normal College, Shenyang University2. Beijing Computational Science Research Center
摘 要：A comprehensive investigation was made on the electronic structure, thermal expansion coefficient and light absorption spectrum of total six transition metal dichalcogenides（TMDs） compounds with formula of MX2（M=Mo, W, Cr, X=S, Se）. First, an indirect-direct band gap transition from bulk to singlelayer was declared for all the six compounds. Moreover, the detailed lattice constants and thermal expansion coefficients provided in the paper were the key information for designing MX2-based field effect transistors. Finally, the calculated optical absorption spectra demonstrate that these compounds can effectively utilize solar energy and are good photo catalyst candidates. All these present findings will benefit the design of new generation of novel two-dimensional materials.
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