硅酸盐通报2011，Vol.30Issue(2)：407-410,419,5.
Na0.6CoO2热电陶瓷的电子结构
Electronic Structure of Thermoelectric Ceramic Na0.6CoO2
摘要
Abstract
The electronic structures of thermoelectric material Na0.6 CoO2 were investigated by first-principles calculations with pseudopotential plane-wave method and generalized approximation (GGA)based on density functional theory (DFT). The results showed that Na0.6CoO2 is p-type indirect gap semiconductor and band-gap energy is 1.233 eV. Density of states and charge density difference show that valance band top and conduction band bottom electrons mainly come from Co3d and O2p orbitals and from hybrid between Co3d and O2p orbitals, which benefits to high mobility of carrier. Split of Co3d electron wafer field causes spin polarization and 4μB net magnetic moment, which enhances Seebeck coefficient.关键词
电子结构/Na0.6CoO2热电陶瓷/热电性能Key words
electronic structure/ Na0.6CoO2 thermoelectric ceramic/ thermoelectric properties分类
通用工业技术引用本文复制引用
马秋花,李彦涛,王改民,侯永改..Na0.6CoO2热电陶瓷的电子结构[J].硅酸盐通报,2011,30(2):407-410,419,5.基金项目
河南工业大学校基金项目(07XJC019) （07XJC019）
