First-Principles Study of in Doped in Wse2

The structural, mechanical, thermodynamic and electronic properties of In substitute for W and Se in WSe 2 and In intercalated in WSe 2 have been investigated by first-principles calculation. The lattice parameters of WSe 2 are agreed well with the reported experimental values. The dopant In is more like to substitute for W under the Se rich condition while under the W rich condition it is favorite to replace of Se in WSe 2 . The elastic constants, bulk modulus, shear modulus, Young’s modulus and hardness are calculated. After doping, their values are all decreased. Among them, InW 8 Se 16 has the lowest value of the aforementioned. Poisson’s ratio and Pugh’s criterion show that WSe 2 manifest a brittle manner. While doping can effectively improve the brittle property, especially for InW 7 Se 16 since it presents a ductile character. WSe 2 together with the dopant are all anisotropic and InW 8 Se 16 performs the biggest anisotropic degree among the four compounds based on the anisotropic factors and 3D surface map of elastic constants. Debye temperature and minimum thermal conductivity is calculated to forecast the thermodynamic property of the crystals. Doping can effectively turn down the Debye temperature and minimum thermal conductivity and InW 8 Se 16 has the lowest values among the four crystals. The band structure shows that WSe 2 is a semiconductor with an indirect band gap of 1.29 eV. After doping, it transforms to a semimetal charactered a n-type nature. The main bonding peak located in the upper valence band and conduction band originates from the contribution of W-d and Se-p electrons for WSe 2 . Indium doping make the hybridization between W-d and Se-p electrons strengthened near Fermi level. All of the crystals are nonmagnetic.