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 MX_2(M=Mo, ...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 MX_2(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 MX_2-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.展开更多
基金Funded by and the Science Research Foundation of Liaoning Province(20180550955)the National Natural Science Foundation of China(No.11547115)
文摘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 MX_2(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 MX_2-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.
