摘要
利用CASTEP软件包,采用密度泛函方法计算设计了N与过渡金属共掺杂TiO2的模型并进行了结构优化,通过对共掺杂结构进行能带结构、态密度、能量分析和模拟紫外-可见吸收光谱分析,可知N/V共掺杂体系有效地减小了TiO2禁带宽度,降低了光子跃迁所需要的能量,使吸收光谱红移,能够很好的提高光利用率和光生载流子的利用率。另外,间隙位N掺杂和替代位N掺杂共同存在时,由于互补效应,共掺杂体系能够很好地吸收紫外-可见光。
The model of N and transition metal co-doped TiO2 was designed using density functional theory(DFT) calculations in CASTEP mode of Materials Studio,revealing that the microscopic mechanisms of band gap narrowing.The results were testified by energy band structure,state density,energy analysis and simulative US-vis absorption.It indicated that co-doped system could decrease energy gap and make red shift,consequently improve the use ratio of photon-generated carrier.In addition,co-doped system could efficiently absorb UV-vis with the existence of both substitutional N and interstitial N.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2013年第6期1058-1063,共6页
Journal of Synthetic Crystals
基金
国家自然科学基金(51072188
51203143
21203171)
关键词
密度泛函
共掺杂
态密度
density functional theory
co-doped
state density
