Optoelectronic Properties, Elastic Moduli and Thermoelectricity of SrAlGa: An Ab Initio Study

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2014,（4）
• 页码范围: 134-138
• 页数: 5页
• 语种: 英文
• DOI: 10.1088/0256-307X/31/4/047102

摘要

Half-Heusler compounds are an impressive class of materials with a huge potential for different applications such as in future energy,especially in the fields of thermoelectrics and solar cells.We present ab initio total energy calculations within the modified Becke-Johnson generalized gradient approximation (mBJ-GGA) to obtain the physical properties of SrAlGa compounds.The structural,elastic,acoustic,electronic,chemical bonding,optical,and thermoelectric properties are calculated and compared with the available calculation data.The SrAlGa is found to be a small-band-gap (0.125-0.175 e V) material,suitable for thermoelectric applications with a relatively high Seebeck coefficient.Also,SrAlGa has the potential in the optoelectronic applications due to high optical conductivity and reflectivity in the infrared and visible region of electromagnetic spectra.