摘要
采用密度泛函理论模拟分析的方法在赝势法平面波电子波函数的基础上研究了掺杂Ca2Co2O5基体系复合氧化物的微细电子状态,并分析了其晶体结构、能带结构、亚层间及亚层内相互作用及跃迁过程的变化.结果表明,CaCoO层Al掺杂之后晶格a轴和b轴略有收缩,而c轴保持不变,且引起相对能量升高,稳定性较纯Ca2Co2O5有所降低.两种Ca2Co2O5基复合氧化物材料均为金属型能带.掺杂引起d电子对Ca2Co2O5材料电性能的影响弱化,而p电子的影响得到强化.经过Al掺杂之后CoO层在电性能中发挥的作用增大,CaCoO层发挥的作用减小,CoO层中的Co和O对电性能的影响大幅度增强.
The detailed electronic states of the doped Ca2Co2O5 compound oxides have been investigated via the framework of density functional theory calculational method through plane wave electron functions and pseudo-potentials.The cell structures,band structure,interactions between the sub-layers and within the sub-layers as well as the modulations of carrier transport are analyzed thereafter.The results indicated that a and b axes are decreased,whereas c axis remains unchanged.The total energy is increased by Al doping and the relative stability is deteriorated.The two oxide materials show metallic band structures.The d state electrons contribute less,but the p state electrons contribute more,to the electrical property after Al doping.The CoO layer plays more important role for the Al doped Ca2Co2O5 in comparison with the intrinsic Ca2Co2O5.The Co and O within the CoO layer contribute much more to the electrical property after Al doping.
作者
张飞鹏
张光磊
秦国强
施加利
张静文
杨新宇
李志
张久兴
ZHANG Fei-Peng;ZHANG Guang-Lei;QIN Guo-Qiang;SHI Jia-Li;ZHANG Jing-Wen;YANG Xin-Yu;LI Zhi;ZHANG Jiu-Xing(Henan Provincial Engineering Laboratory of Building-Photovoltaics,Institute of Sciences,Henan University of Urban Construction,Pingdingshan 467036,China;School of Materials Sciences and Engineering,Shijiazhuang Tiedao University,Shijiazhuang 050043,China;Anhui Provincial Key Laboratory of Advanced Functional Materials and Devices,College of Materials Science and Engineering,Hefei University of Technology,Hefei 230009,China)
出处
《原子与分子物理学报》
CAS
北大核心
2019年第5期849-855,共7页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(51572066)
河南省科技计划项目(132300410071)
河南省自然科学基金面上项目(162300410007)
