摘要
采用基于密度泛函理论的平面波超软赝势方法分析了Cd S和Pt掺杂Cd S的几何、电子结构和光学性质,计算结果表明Pt掺杂的Cd S结构引入了由Pt贡献的导电载流子,增强了Cd S的电导率,另外,费米能级下移进入价带。研究表明,Pt掺杂的Cd S结构在费米能级附近出现了杂质能级,这是由Pt的5d态电子所形成;在光学性质上,Pt掺杂的Cd S在可见光区的吸收系数比理想Cd S高,能量损失峰出现红移现象,可见,Pt掺杂的Cd S晶体具有更高的光催化活性。
The geometry, electronic structure and optical properties of CdS and Pt-doped CdS was analyzed by using density functional theory based on first-principles uhrasoft pseudopotential method. The calculated results show that Pt-doped CdS causes formation of conductive carrier and the carriers which are provided by Pt, improve the conductivity of the CdS. In addition, the Fermi level moved downwards and passes into the valence band. The study shows that the band of Pt-Sd is positioned near the Fermi level. For the optical properties, the absorption coefficient of Pt-doped CdS are higher than those of intrinsic CdS in visible region and the energy loss spectra of Pt-doped CdS appear red shift. So, Pt-doped CdS has higher photocatalytic activity.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2015年第7期1990-1996,共7页
Journal of Synthetic Crystals
基金
国家教育部春晖计划(Z2014082)
