摘要
利用基于密度泛函理论的平面波超软赝势法,研究了金红石结构TiO2以及不同比例Hf替代Ti原子后形成的化合物HfxTi1-xO2的几何结构、电子结构和光学性质.计算结果表明,化合物HfxTi1-xO2都是具有间接带隙的半导体,Hf的替代使TiO2的禁带宽度有不同程度的增加,静态光学介电常数减小,但均高于SiO2,因此能够满足微电子行业对于高k材料的要求.
The geometry, electronic structure and optical properties of pure rutile-phase TiO2and HfxTi1-xO2 formed by substituting Hf for Ti in TiO2were studied by using the plane-wave ultra-soft pseudo-potential method based on the density functional theory. The calculations show that ali the compounds of HfxTi1-xO2 are indirect band gap semiconductors. The values of band gap for HfxTi1-xO2 are bigger than that for pure TiO2. The static dielectric constant of HfxTi1-xO2 is smaller than that of pure TiO2but larger than that of silicon dioxide. The results suggest that HfxTi1-xO2 can meet the requirement on high k materials in microelectronics industry.
出处
《红外与毫米波学报》
SCIE
EI
CAS
CSCD
北大核心
2010年第4期264-267,共4页
Journal of Infrared and Millimeter Waves
基金
国家重点基础研究发展计划(973计划)(No.2010CB933700)
关键词
高K材料
第一性原理
电子结构
光学性质
high-k material
first principle
electronic structure
optical properties
