摘要
应用密度泛函理论框架下的第一性原理超软赝势平面波方法系统地计算了Mg2Ge基态的电子结构、电子态密度、弹性常数以及主要光电性质.计算结果表示Mg2Ge是一种间接带隙半导体,禁带宽度为0.2136 eV;其价带主要由Ge的4s,4p态电子组成,导带则主要由Mg的3s,3p以及Ge的4p态电子组成;静态介电常数ε1(0)=25.294;折射率n0=4.5043;吸收系数最大峰值为396560.9 cm-1;通过计算弹性常数解释了Mg2Ge的脆性;并分析了所计算的Mg2Ge光电性质和其能带结构,为Mg2Ge提供了在光电应用领域的理论依据和实验指导.
The electronic structure,state density,elastic constants and photoelectric properties of Mg2Ge are calculated by using the first principle of density functional theory.The results show that Mg2Ge is an indirect bandgap semiconductor,and the bandgap is 0.2136 eV.The valence band and conduction band are mainly composed of Ge 4s and 4p electrons,and Mg 3s,3p and Ge 4p electrons,respectively.The static dielectric constant is 25.294,and the refractive index is 4.5043.The maximum peak value of the absorption coefficient is 396,560.9 cm-1.The brittleness of Mg2Ge is explained by elastic constants.The calculated Mg2Ge photoelectric properties and its energy band structure are analyzed,which provides theoretical basis and experimental guidance for Mg2Ge in the field of photoelectric application.
作者
姚秋原
谢泉
张晋敏
余宏
侯亮亮
YAO Qiu-Yuan;XIE Quan;ZHANG Jin-Min;YU Hong;HOU Liang-Liang(College of Big Date and Information Engineering, Guizhou University, Guiyang 550025, China)
出处
《原子与分子物理学报》
CAS
北大核心
2020年第2期283-289,共7页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(61264004)
贵州省高层次创新型人才培养项目(黔科合人才(2015)4015)。
关键词
Mg2Ge
第一性原理
弹性常数
电子结构
光电性质
Mg2Ge
First principle
Elastic constants
Electron structure
Photoelectric properties
