Quasiparticle band structures of II–VI semiconductors containing semicore states in the approach

The LDA (GGA) fails for the band gaps of II–VI (with II=Zn and Cd; V I=S, Se, and Te) semiconductors and also underestimates binding energies of the semicore Zn 3d and Cd 4d states. To overcome the problem, the G 0 W 0 ( LDA + U ) approach and HSE functional were introduced. In this paper, we adopt the two methods to calculate the band structures, including the band gaps and binding energies of semicore states, of these materials. Results show that the band gaps and binding energies of d-states could be substantially improved in both methods. Effect of the U value in the G 0 W 0 ( LDA + U ) and that of the Fock-exchange ratio in the HSE on band structures are discussed, and the reasonable values of those parameters are evaluated. The band structures of these semiconductors are presented in both approaches.