Please wait a minute...
Chin. Phys. B, 2009, Vol. 18(10): 4418-4424    DOI: 10.1088/1674-1056/18/10/052
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Lattice strain and p-d repulsion affecting electronic structure of wurtzite Zn1-xCdxO alloys

Shi Li-Bin(史力斌), Kang Li(康莉), Jin Jian-Wei(金健维), and Chi Feng(迟锋)
Department of Physics, Bohai University, Jinzhou 121013, China
Abstract  In the paper, density of states, band structure and electron density difference of Zn1-xCdxO are calculated by first principles, here x varies from 0 to 0.75 at intervals of 0.125, and the band gap obtained from band structure changes from 0.968 eV to 0.043 eV. The lattice strain and p-d repulsion theory are used to investigate variation of the band gap, the results obtained show that the variation is mainly due to the lattice tensile strain. The p-d repulsion in Zn1-xCdxO cannot be neglected. In addition, electron density difference can be used to verify the results.
Keywords:  first principles calculation      density of states      band structure      p-d repulsion  
Received:  20 January 2009      Revised:  22 June 2009      Accepted manuscript online: 
PACS:  71.20.Nr (Semiconductor compounds)  
  61.66.Fn (Inorganic compounds)  
  62.20.F- (Deformation and plasticity)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  81.40.Lm (Deformation, plasticity, and creep)  
Fund: Department of Physics, Bohai University, Jinzhou \ \rm 121013, China

Cite this article: 

Shi Li-Bin(史力斌), Kang Li(康莉), Jin Jian-Wei(金健维), and Chi Feng(迟锋) Lattice strain and p-d repulsion affecting electronic structure of wurtzite Zn1-xCdxO alloys 2009 Chin. Phys. B 18 4418

[1] Vortex bound states influenced by the Fermi surface anisotropy
Delong Fang(方德龙). Chin. Phys. B, 2023, 32(3): 037403.
[2] Interface-induced topological phase and doping-modulated bandgap of two-dimensioanl graphene-like networks
Ningjing Yang(杨柠境), Hai Yang(杨海), and Guojun Jin(金国钧). Chin. Phys. B, 2023, 32(1): 017201.
[3] Modeling and numerical simulation of electrical and optical characteristics of a quantum dot light-emitting diode based on the hopping mobility model: Influence of quantum dot concentration
Pezhman Sheykholeslami-Nasab, Mahdi Davoudi-Darareh, and Mohammad Hassan Yousefi. Chin. Phys. B, 2022, 31(6): 068504.
[4] Surface-induced orbital-selective band reconstruction in kagome superconductor CsV3Sb5
Linwei Huai(淮琳崴), Yang Luo(罗洋), Samuel M. L. Teicher, Brenden R. Ortiz, Kaize Wang(王铠泽),Shuting Peng(彭舒婷), Zhiyuan Wei(魏志远), Jianchang Shen(沈建昌), Bingqian Wang(王冰倩), Yu Miao(缪宇),Xiupeng Sun(孙秀鹏), Zhipeng Ou(欧志鹏), Stephen D. Wilson, and Junfeng He(何俊峰). Chin. Phys. B, 2022, 31(5): 057403.
[5] Advances in thermoelectric (GeTe)x(AgSbTe2)100-x
Hongxia Liu(刘虹霞), Xinyue Zhang(张馨月), Wen Li(李文), and Yanzhong Pei(裴艳中). Chin. Phys. B, 2022, 31(4): 047401.
[6] Determination of the surface states from the ultrafast electronic states in a thermoelectric material
Tongyao Wu(吴桐尧), Hongyuan Wang(王洪远), Yuanyuan Yang(杨媛媛), Shaofeng Duan(段绍峰), Chaozhi Huang(黄超之), Tianwei Tang(唐天威), Yanfeng Guo(郭艳峰), Weidong Luo(罗卫东), and Wentao Zhang(张文涛). Chin. Phys. B, 2022, 31(2): 027902.
[7] Photoreflectance system based on vacuum ultraviolet laser at 177.3 nm
Wei-Xia Luo(罗伟霞), Xue-Lu Liu(刘雪璐), Xiang-Dong Luo(罗向东), Feng Yang(杨峰), Shen-Jin Zhang(张申金), Qin-Jun Peng(彭钦军), Zu-Yan Xu(许祖彦), and Ping-Heng Tan(谭平恒). Chin. Phys. B, 2022, 31(11): 110701.
[8] Observation of multiple charge density wave phases in epitaxial monolayer 1T-VSe2 film
Junyu Zong(宗君宇), Yang Xie(谢阳), Qinghao Meng(孟庆豪), Qichao Tian(田启超), Wang Chen(陈望), Xuedong Xie(谢学栋), Shaoen Jin(靳少恩), Yongheng Zhang(张永衡), Li Wang(王利), Wei Ren(任伟), Jian Shen(沈健), Aixi Chen(陈爱喜), Pengdong Wang(王鹏栋), Fang-Sen Li(李坊森), Zhaoyang Dong(董召阳), Can Wang(王灿), Jian-Xin Li(李建新), and Yi Zhang(张翼). Chin. Phys. B, 2022, 31(10): 107301.
[9] First principles study of hafnium intercalation between graphene and Ir(111) substrate
Hao Peng(彭浩), Xin Jin(金鑫), Yang Song(宋洋), and Shixuan Du(杜世萱). Chin. Phys. B, 2022, 31(10): 106801.
[10] Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga)
Guijiang Li(李贵江), Enke Liu(刘恩克), Guodong Liu(刘国栋), Wenhong Wang(王文洪), and Guangheng Wu(吴光恒). Chin. Phys. B, 2021, 30(8): 083103.
[11] High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states
Feng Lu(卢峰), Jintao Cui(崔锦韬), Pan Liu(刘盼), Meichen Lin(林玫辰), Yahui Cheng(程雅慧), Hui Liu(刘晖), Weichao Wang(王卫超), Kyeongjae Cho, and Wei-Hua Wang(王维华). Chin. Phys. B, 2021, 30(5): 057304.
[12] Investigation of electronic, elastic, and optical properties of topological electride Ca3Pb via first-principles calculations
Chang Sun(孙畅), Xin-Yu Cao(曹新宇), Xi-Hui Wang(王西惠), Xiao-Le Qiu(邱潇乐), Zheng-Hui Fang(方铮辉), Yu-Jie Yuan(袁宇杰), Kai Liu(刘凯), and Xiao Zhang(张晓). Chin. Phys. B, 2021, 30(5): 057104.
[13] First principles study of behavior of helium at Fe(110)-graphene interface
Yan-Mei Jing(荆艳梅) and Shao-Song Huang(黄绍松). Chin. Phys. B, 2021, 30(4): 046802.
[14] First-principles study of the co-effect of carbon doping and oxygen vacancies in ZnO photocatalyst
Jia Shi(史佳), Lei Wang(王蕾), and Qiang Gu(顾强). Chin. Phys. B, 2021, 30(2): 026301.
[15] Topological Dirac surface states in ternary compounds GeBi2Te4, SnBi2Te4 and Sn0.571Bi2.286Se4
Yunlong Li(李云龙), Chaozhi Huang(黄超之), Guohua Wang(王国华), Jiayuan Hu(胡佳元), Shaofeng Duan(段绍峰), Chenhang Xu(徐晨航), Qi Lu(卢琦), Qiang Jing(景强), Wentao Zhang(张文涛), and Dong Qian(钱冬). Chin. Phys. B, 2021, 30(12): 127901.
No Suggested Reading articles found!