欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
基于密度泛函理论（DFT）的第一性原理平面波超软赝势方法，计算了纯的MgF2晶体和掺杂不同原子分数（2．08％，4．16％，6．24％）Cu的MgF2晶体结构、电学性质以及光学性质．结果表明：Cu的掺入导致MgF2晶体禁带宽度逐渐变窄，并且Cu掺杂使得MgF2晶体折射率和吸收峰增加，特别是在4eV附近区域出现了新吸收峰．同时也给出了引起体系性质变化的物理机制，Cu掺杂MgF2晶体在光电化学方面有着潜在的应用价值．
英文摘要：
Based on the density functional pseudopotential method, the geometries, electronic structures, and optical properties of MgF2 with different atomic fractions of Cu doping （2.08%, 4.16%, and 6.24%） are compared in detail. Cu substitution of the Mg sites induces an effective reduction of the band gap of MgF2; and the band gap is continuously reduced with increasing Cu doping level. Also, the calculations show that the refractive index and absorption increase with increasing Cu doping. More importantly, an absorption around 4 eV is found. The mechanisms of this transition in the doped and undoped materials are discussed. The Cu doped MgF2 system could be a potential candidate for photoelectrochemical applications.
同期刊论文项目
同项目期刊论文
Effects of thickness on the structural, electronic, and optical properties of MgF2 thin films: The f
Theoretical studies on transforming a GaN semiconductor into a photonic crystal under a periodic ext
Worm-Like Ag/ZnO Core–Shell Heterostructural Composites: Fabrication, Characterization, and Photocat
Improvement of light extraction efficiency of GaN-based light-emitting diodes using Ag nanostructure
Effects of alkoxy chain length in alkoxy-substituted dihydronaphthyl-based [60]fullerene bisadduct a
First principles calculations of structure and the electronic properties of fullerene derivative phe
First principle study of cysteine molecule on intrinsic and Au-doped graphene surface as a chemosens
期刊信息
位置：