Hf_xTi_(1-x)O_2电子结构与光学性质的第一性原理研究  

ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF Hf_xTi_(1-x)O_2 CALCULATED FROM FIRST PRINCIPLES

作　　者：段国玉[1] 宋思超[2] 魏昌东[2] 王松有[2] 贾瑜[3] 

机构地区：[1]鹤壁职业技术学院,河南鹤壁458030 [2]复旦大学光科学与工程系,上海200433 [3]郑州大学物理工程学院,河南郑州450001

出　　处：《红外与毫米波学报》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)

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.

关 键 词：高K材料 第一性原理 电子结构 光学性质 

分 类 号：O472[理学—半导体物理]