Abstract
The electronic properties of the layered transition metal dichalcogenide ZrSSe semiconductors for 0 and 2 as well as for the ternary compound with 1 have been calculated by density functional theory for six different exchange-correlation energy approximations by the wien2k code. The results show that, among the functions we tested, a new semilocal potential that combines the modified Becke–Johnson potential and the local spin density approximation correlation potential as proposed by Tran and Blaha [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)] (TB-MBJ) remains superior for estimating the band gap. Thus, the calculations have been performed within the TB-MBJ method both with and without spin-orbit interaction. Calculations by all methods reveal that the valence band maximum and conduction band minimum are located at the Γ and points, respectively, which are in agreement with experimental data. Moreover, in the three compounds the band gap decreases linearly from ZrS to ZrSe. When considering spin-orbit (SO) coupling, the degeneracy of the valance bands is removed. The size of the SO splitting increases by the atomic number of chalcogenide from ZrS to ZrSe.
- Received 7 April 2011
DOI:https://doi.org/10.1103/PhysRevB.84.125205
©2011 American Physical Society