河南城建学院学报2018，Vol.27Issue(1)：86-92,7.DOI:10.14140/j.cnki.hncjxb.2018.01.015
Al:ZnO的电子性质、光学性质及电性质的理论研究
Theoretical study on electronic,optical and electrical properties of Al:ZnO
摘要
Abstract
The geometrical structure,band structure,density of states,the charge populations,optical proper-ties as well as the electrical transport properties of the Al doped wurrite type ZnO bulk materials have been in-vestigated by the plane wave ultro-soft seudo-potentials based on the density functional theory calculations. The calculational results show that the a,b and the c axis decreases with the cell shrinkage.The Al doped wurrite type ZnO has approximately 0.85 eV direct band gap between two energy bands,the energy gap for carriers to surpass is decreased,the type of semiconductor is not changed.The density of states near Fermi level is increased,the energy bands near Fermi level are composed by Als,Alp,Zns,Op state electrons,and there are strong interactions between the Zns,Als,Alp and the Op state electrons.Meanwhile,the density of state near the conduction bands are mainly contributed by the Zns,Al and the Alp state electrons.The Al doped ZnO exsibits wider and higher energy range of absorptivity.The analyzing results of the electrical trans-port properties show that the carrier transport is accomplished by Zns-Als-Op state electrons between conduc-tion bands and valance bands rather than the undoped system in which the Znp-Op state electrons are responsi-ble for the process between the valance bands and the conduction bands.The Als play important role in the carrier transport process.The carriers near Fermi level for the doped system is weighter than that of the undo-ped system,the carriers within the valence bands have heavier effective mass and the carriers within the con-duction band have lighter effective mass for the Al doped wurrite type ZnO.关键词
ZnO块体材料/Al掺杂/电子结构/光学性能/电性质Key words
ZnO bulk materials/Al doping/electronic structures/optical properties/electrical properties分类
信息技术与安全科学引用本文复制引用
张飞鹏,杜亚冰,房慧,李凡生,余小英,王新练,王朝勇,张光磊,张忻..Al:ZnO的电子性质、光学性质及电性质的理论研究[J].河南城建学院学报,2018,27(1):86-92,7.基金项目
国家自然科学基金(11404219) （11404219）
自然科学教育部项目(2011A140020) （2011A140020）
河南省科技研究项目(102102210037) （102102210037）
