First-principles study of new half Heusler for optoelectronic applications

详细信息	查看全文 | 推荐本文 |

• 作者：H. Mehnane^a ; B. Bekkouche^b ; S. Kacimi^a ; A. Hallouche^a ; M. Djermouni^a ; A. Zaoui^a ; ^{alzaoui@gmail.com} ; ^{ali_zaoui@yahoo.fr}
• 关键词：DFT ; Electronic structure ; Optical properties ; Semiconductors
• 刊名：Superlattices and Microstructures
• 出版年：2012
• 期刊代码：122_07496036
• 类别：ms
• 出版时间：June, 2012
• 卷：51
• 期：6
• 页码：772-784
• 文件大小：1653 K

摘要

We report investigations of the structural, electronic and optical properties of 36 half-Heusler compounds in comparison with II-VI semiconductors using the first-principles calculations based on the density functional theory. In this work, we demonstrate the similarity in the electronic structure of these materials with that of II-VI semiconductors through the analysis of lattice parameters, band gaps and static dielectric constants at ambient pressure. The evolution of these properties under pressure is also necessary to predict new candidates for the optoelectronic devices.