摘要
采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了Ca掺杂MgF_2晶体的几何结构、电子结构以及光学性质。结果表明:适量比例的Ca掺杂导致MgF_2晶体禁带宽度变窄。在一定能量范围内,Ca掺杂对MgF_2晶体的介电常数和吸收系数有调制作用,吸收系数增加有利于光生电子—空穴对的有效分离,提高了MgF_2光催化效率,揭示了Ca掺杂MgF_2体系在光催化方面的潜在应用。
On the basis of density functional theory and using the first-principles plane-wave ultra-soft pseudopotential method,pseudopotential method,the geometric structure,electronic structure and optical properties of MgF_2 doped with different concentrations of Ca were calculated.The results show that the appropriate proportion of Ca doping induces an effective reduction of the band gap of MgF_2.Also,the dielectric constant and the absorption coefficient can be modulated by Ca doping in a certain energy range.The increase of the absorption coefficient is favorable to apart the electron-hole pairs and improve the photocatalytic efficiency of MgF_2.It is revealed that the Ca doped MgF_2 system could be potentially applied in photocatalytic fields.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2016年第1期246-251,共6页
Journal of Synthetic Crystals
基金
河北省应用基础研究计划重点基础研究项目(13961103D)
中国电子科技集团公司第四十六研究所创新基金(CJ20120208)
河北省高层次人才资助项目(C2013003040)
燕山大学青年教师自主研究计划(13LGA011)
