First principles calculations of Cd and Zn chalcogenides with modified Becke-Johnson density potential

作者：Gurel H Hakan^*; Akinci Ozden; Unlu Hilimi

来源：Superlattices and Microstructures, 2012, 51(5): 725-732.

DOI：10.1016/j.spmi.2012.02.010

• DFT
• LDA
• MBJLDA
• WIEN2k
• II-VI
• Cd and Zn chalcogenides
• Band gap
• Lattice constant
• Bulk modulus
• Photovoltaics

In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of CdX and ZnX (X = S, Se, Te) based II-VI chalcogenides. First principles calculations using the local density approximation (LDA) and the related generalized gradient approximation (GGA) lead to a severe underestimate of the band gap. The proposed model uses various exchange-correlation potentials (LSDA, GGA and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using modified Becke-Johnson (MBJLDA) density potential leads to a better agreement with experimental data for band gaps of Cd and Zn based semiconductors.

• 出版日期2012-5