论文标题
对X $ _2 $ MGZ $ _4 $（$ x = $ sc，y; $ z = $ s，se）的结构，电子和光学特性的见解：未来光电应用的材料
Insights into the structural, electronic and optical properties of X$_2$MgZ$_4$($X=$ Sc, Y; $Z=$ S, Se) spinel compounds: Materials for the future optoelectronic applications
论文作者
论文摘要
直接带隙材料对于光学应用非常重要。因此，重要的是要预测具有所需特性的新材料。在目前的工作中，密度功能理论用于研究X $ _2 $ MGZ $ _4 $（$ x = $ sc，y; $ z = $ s，se）尖晶石化合物的不同物理特性。广义梯度近似用于分析结构和弹性参数，而修改后的BECKE JOHNSON交换势用于计算电流谱和光学性质。所有研究的化合物在立方结构中都是稳定的。能量带隙也具有直接性质。因此，这些化合物可以在光电设备中找到有用的应用程序。根据介电函数，折射率，消光系数，光导率和反射率研究了化合物的光学特性。还评估了电导率，Seebeck系数和热导率等传输参数。
Direct bandgap bulk materials are very important for the optical applications. It is therefore important to predict new materials with the desired properties. In the present work, density functional theory is applied to study different physical properties of X$_2$MgZ$_4$($X=$ Sc, Y; $Z=$ S, Se) spinel compounds. Generalized gradient approximation is used to analyze the structural and elastic parameters while modified Becke Johnson exchange potential is applied to calculate electric band profiles and optical properties. All the studied compounds are stable in the cubic structure. Also the energy bandgap is of direct nature. Therefore these compounds can find useful applications in the optoelectrics devices. Optical properties of the compounds are studied in terms of dielectric function, refractive index, extinction coefficient, optical conductivity and reflectivity. The transport parameters like electrical conductivity, Seebeck coefficient, and thermal conductivity are also evaluated.
