Theoretical studies on the structural, electronic, and optical properties of Ag2HgSnSe4

• Published in: Chinese physics B Vol. 20; no. 12; pp. 305 - 308
• Main Author: 李丹 张幸红
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.12.2011
• Subjects: 介电函数; 光学性质; 光谱反射率; 吸收系数; 密度泛函理论; 广义梯度近似; 损失函数; 电子结构
• DOI: 10.1088/1674-1056/20/12/126102
• ISSN: 1674-1056

We investigate the electronic structure of Ag2HgSnSe4 in a wurtzite-stannite structure with the first principles method. This crystal is a direct band-gap compound. In addition the dielectric function, absorption coefficient, reflectivity, and energy-loss function are studied using the density functional theory in the generalized gradient approximation. We discuss the optical transitions between the valence bands and the conduction bands in the spectrum of the imaginary part of the dielectric function at length. We also find a very high absorption coefficient and a wide absorption band for this material. The prominent structures in the spectra of reflectivity and the energy-loss function are discussed in detail.