摘要
利用基于密度泛函理论的第一性原理赝势平面波方法,计算了新型稀磁半导体母体YCuSO的能带结构和态密度以及介电函数、反射函数和吸收函数等光学性质.计算结果表明,YCuSO属于直接带隙半导体,禁带宽度约为1.22 eV.其费米面主要由Cu 3d和S 3p层电子构成.YCuSO半导体晶体在80~90 nm处存在明显的光损失,在80~350 nm区间光反射较大,光吸收主要发生在50~680 nm区间,表明YCuSO在红外与远紫外波段具有潜在的应用价值.这些结果为实验室合成基于YCuSO母体、电荷自旋注入机制分离的新型稀磁半导体,进而研究其性质提供了依据.
The electronic band structures, the density of states and optical properties including the dielectric constant, the reflection coefficient and the absorbance index of the new diluted magnetic semiconductor parent YCuSO were studied by using the CASTEP module in Material Studio based on the first-principles calculation of the density functional theory. It shows that YCuSO is a direct semiconductor with a band gap 1.22eV. The Fermi surface mainly consists of the electrons from Cu 3d and S 3p. Energy-loss occurs at 80-90nm. The reflectivity spectrum locates at 80-350nm and the absorption spectrum sits at 50-680nm. YCuSO will be probably applied on the ultra-red and far-ultraviolet spectrum scale. All these results will offer a reference for synthsizing and studying the new diluted magnetic semiconductors YCuSO in labs with decoupled charge and spin doping.
出处
《中国计量大学学报》
2017年第3期399-403,408,共6页
Journal of China University of Metrology
基金
国家自然科学基金资助项目(No.61376094)
关键词
母体YCuSO
第一性原理计算
电子结构
光学性质
新型稀磁半导体
parent YCuSO
first-principle caculation
electronic structure
optical property
new dilutedmagnetic semiconductor
