摘要
采用基于密度泛函理论(DFT)赝势平面波方法计算了ZnS体系Ni掺杂前后的能带结构、态密度和光吸收系数曲线。结果表明:纯ZnS的能带结构是直接带隙,态密度显示属离子性较强而共价键较弱的混合键半导体材料。掺Ni的ZnS禁带宽度随掺杂量增加逐渐减小,能带简并度增大,且向低能方向移动;在价带顶出现杂质能级,说明是p型掺杂。纯ZnS在3.9 eV以下无吸收,红外透过率较高。掺Ni后吸收边红移,且在低能端(绿光区)出现新的吸收峰。
The band structure, density of states and absorption curve of pure and Ni doped ZnS system were calculated by first principles with the pseudopotential plane-wave method based on the density functional theory（DFY）. The band structure of pure ZnS shows that it5 a direct band gap semiconductor. The density of states indicates that there are multiform chemical bonds and the ionic bond is stronger than the covalent one. The band gap of Ni doped ZnS gradually decreased as the doping ratio increasing, while the degeneracy of the band increases and it moves to low energy direction. Meanwhile, the energy level of impurity appears in the top of the valence band reminding that it＇s a p-type doping. There is no absorption peak at the infrared regime or visible light region in pure ZnS, and then it＇s an excellent infrared transmission material. After doped Ni, the wavelength of absorption light increases and absorption edge shifts to the infrared region obviously. Furthermore, a new absorption peak appears in the low energy side （ green area）.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2013年第1期166-171,共6页
Journal of Synthetic Crystals
基金
国家自然科学基金(51102288)
重庆市自然基金重点项目(CSTC2011BA4027)
电子薄膜与集成器件国家重点实验室开放基金(KFJJ201104)
重庆市教委科学技术研究项目(KJ121408)
关键词
第一性原理
硫化锌
电子结构
光学性质
掺杂
first-principles
zinc sulfide
electronic structure
optical property
doping
