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

详细信息	查看全文 | 推荐本文 |

• 作者：H. Hakan Gü ; rel^a ; ^{h.hakan.gurel@be.itu.edu.tr} ; ^{gurel@itu.edu.tr} ; Ö ; zden Akinci^a ; Hilmi &#220 ; nlü ; ^a ; ^b ; ^c
• 关键词：DFT ; LDA ; MBJLDA ; WIEN2k ; II&ndash ; VI ; Cd and Zn chalcogenides ; Band gap ; Lattice constant ; Bulk modulus ; Photovoltaics
• 刊名：Superlattices and Microstructures
• 出版年：2012
• 期刊代码：122_07496036
• 类别：ms
• 出版时间：May, 2012
• 卷：51
• 期：5
• 页码：725-732
• 文件大小：426 K

摘要

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.