摘要
采用密度泛函理论广义梯度近似第一性原理计算的方法研究了Ni O氧化物的电子结构,在此基础上分析了其热电性能。电子结构计算结果表明,Ni O氧化物存在着0.45e V的间接带隙,费米能级附近的状态密度较低。价带顶中的能带电子主要为p、d态电子,导带底中的能带电子主要为s、p态电子;O p态和Ni d态电子与O s、O p态和Ni s、Ni p态电子之间的跃迁形成载流子迁移过程。热电性能分析结果表明,价带顶的载流子迁移率较低,有效质量较大;导带底的载流子迁移率较高,有效质量较小;纯的Ni O氧化物的导电性较差,但其Seebeck系数较高,具有一定的热电性能。
The electronic state and thermoelectric properties of the NiO oxide have been investigated by the plane wave uhro-soft seudo-potentials within the generalized gradient appproximation first priciple calculations method. The calculational electronic structure results show that the NiO has approximately 0.45eV indirect band gap, the density of states near Fermi level is low. The energy states of the ulra- high valence band are mainly the p and d state electrons, the carriers within the ulralow conduction bands are mainly the s and p state electrons. The electrical transport process is accomplished by the hopping between the O p, Ni d and O s ,O p as well as the Ni s ,Nip state electrons. The analyses of thermoelectric properties indicate that the carrier within the valence bands show low mobility and high effective mass, the carrier within the conduction bands show higher mobility and lower effective mass. The pure NiO should have low electrical conduction and higher Seebeck coefficient, therefore it should have moderately considerable thermoelectric performance.
出处
《贵州师范大学学报（自然科学版）》
CAS
2015年第3期71-75,共5页
Journal of Guizhou Normal University：Natural Sciences
基金
国家自然科学基金(51201037)
北京市自然科学基金(2122020)
河南省科技计划(132300410071)项目
青年骨干教师项目资助
关键词
NiO氧化物
电子结构
热电性能
NiO oxide
electronic structures
thermoelectric properties
