纳米掺杂SnO2的研究及其第一性原理的计算  

First principle calculation and study of nano-doping SnO2

作　　者：刘志勇[1] 郑冀[1] 李松林[1] 

机构地区：[1]天津大学材料科学与工程学院,天津300072

出　　处：《功能材料》2007年第A02期539-542,共4页Journal of Functional Materials

摘　　要：利用Castap软件计算了Co以不同比例掺杂SnO2的电子结构，分析了掺杂及掺杂比例对改善SnO2导电性的作用，建立了纯SnO2计算模型。计算结果表明：纯SnO2是一种包含离子键的共价键直接禁带半导体；通过掺杂能够在一定程度上改变成键性质，使其具有金属键性质，从而提高SnO2导电性。其中，掺杂比率为5％的价带到中间能级宽度最小，掺杂原子与其邻近原子的电荷重叠区更明显，系统电子共有化程度最高，费米能级处对电子态密度的贡献也最大，因此掺杂比率为5％的导电性最好。Calculated the electronic structure of Co doping SnO2 with different proportions using CASTAP. Analysised the function that impurity and doping ratio to the improving of SnO2＇s conductivity. Created the calculated model of pure SnO2. The result indicated that pure SnO2 is a kind of direct gap semiconductor with covalent bond includes electrovalent bond. Impurity can change the property of the bond formation, and make it have metallic bond character. So impurity can improve the conductivity of SnO2. The bandwidth from valence band to intermediate level of the 5% doping SnO2 is the least, the electron charge overlap of doped atoms and adjacent atoms is more apparent and the electronic communization degree is tiptop, and the contribution to the electron density of state is the most at the Fermi level. So, the best doping ratio is 5%.

关 键 词：第一性原理 SNO2 电子结构 掺杂 

分 类 号：TN304.2[电子电信—物理电子学]