- 必威体育下载

姓名
邮箱
手机号码
标题
留言内容
验证码

Abstract

The lattice constants, energy band properties and formation energies of BexZn1-xO, CayZn1-yO and BexCayZn1-x-yO alloys of Be and Ca doped wurtzite ZnO alloys are calculated by the plan-wave pseudopotential method with GGA in density functional theory (DFT). The theoretical results show the lattice constants of BexZn1-xO alloy decrease with Be content increasing, which is contrary to the scenario of CayZn1-yO alloy. For the energy band properties of Be_xZn1-xO and CayZn1-yO alloys, the valence band maxima (VBM) are determined by O 2p states and the conduction band minima (CBM) is occupied by Zn 4s states, and their band gaps are broadened when Be or Ca content is increased. The lattice constant of Be0.125Ca0.125Zn0.75O alloy of Be and Ca co-doped ZnO is matched with that of ZnO and its energy bandgap is greater than that of ZnO, so Be0.125Ca0.125Zn0.75O /ZnO structure is suitable for high-quality ZnO based device. In addition, the stability of Be0.125Ca0.125Zn0.75O alloy is also analysed.

Keywords:

Authors and contacts

1.
Funds:Project supported by the National Natural Science Foundation of China (Grant No. 61176043), the Special Funds for Provincial Strategic and Emerging Industries projects of Guangdong (Grant Nos. 2010A081002005, 2011A081301003).

References

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]

Cited By

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]

[1]	Qi Hai-Dong, Wang Jing, Chen Zhong-Jun, Wu Zhong-Hua, Song Xi-Ping.Influence of temperature on lattice constants of martensite and ferrite. Acta Physica Sinica, 2022, 71(9): 098301.doi:10.7498/aps.71.20211954
[2]	Yang Xue, Yan Bing, Lian Ke-Yan, Ding Da-Jun.Theoretical study on the photodissociation reaction of α-cyclohexanedione in ground state. Acta Physica Sinica, 2015, 64(21): 213101.doi:10.7498/aps.64.213101
[3]	Dai Guang-Zhen, Jiang Xian-Wei, Xu Tai-Long, Liu Qi, Chen Jun-Ning, Dai Yue-Hua.Effect of oxygen vacancy on lattice and electronic properties of HfO2 by means of density function theory study. Acta Physica Sinica, 2015, 64(3): 033101.doi:10.7498/aps.64.033101
[4]	Chen Xuan, Yuan Yong-Bo, Deng Kai-Ming, Xiao Chuan-Yun, Lu Rui-Feng, Kan Er-Jun.Density functional study on the geometric property of MnxSny(x=2,3,4; y=18,24,30). Acta Physica Sinica, 2012, 61(8): 083601.doi:10.7498/aps.61.083601
[5]	Su Shao-Jian, Cheng Bu-Wen, Xue Chun-Lai, Zhang Dong-Liang, Zhang Guang-Ze, Wang Qi-Ming.Lattice constant deviation from Vegard's law in GeSn alloys. Acta Physica Sinica, 2012, 61(17): 176104.doi:10.7498/aps.61.176104
[6]	Zhang Bei, Bao An, Chen Chu, Zhang Jun.Density-functional theory study of ConCm (n=15, m=1,2) clusters. Acta Physica Sinica, 2012, 61(15): 153601.doi:10.7498/aps.61.153601
[7]	Zheng Shu-Wen, Fan Guang-Han, He Miao, Yao Guang-Rui, Chen Jun, He Long-Fei.Study on the electronic structures and energy band properties of Cd-doped wurtzite BeO. Acta Physica Sinica, 2012, 61(17): 177102.doi:10.7498/aps.61.177102
[8]	Zheng Shu-Wen, Fan Guang-Han, Li Shu-Ti, Zhang Tao, Su Chen.Energy band properties and phase stability of Be1-xMgxO alloy. Acta Physica Sinica, 2012, 61(23): 237101.doi:10.7498/aps.61.237101
[9]	Wei Hong-Yuan, Xiong Xiao-Ling, Liu Guo-Ping, Luo Shun-Zhong.Spectroscopic parameters and potential energy function of the ground state of TiO (X 3 Δr). Acta Physica Sinica, 2011, 60(6): 063401.doi:10.7498/aps.60.063401
[10]	Shang Jie, Zhang Hui, Cao Ming-Gang, Zhang Peng-Xiang.Influence of oxygen pressure on the lattice constants of Ba0.6Sr0.4TiO3 thin films and preparation of BaTiO3/Ba0.6Sr0.4TiO3 superlattices. Acta Physica Sinica, 2011, 60(1): 016802.doi:10.7498/aps.60.016802
[11]	Sun Lu-Shi, Zhang An-Chao, Xiang Jun, Guo Pei-Hong, Liu Zhi-Chao, Su Sheng.Density functional study of interation of Hg with small gold clusters. Acta Physica Sinica, 2011, 60(7): 073103.doi:10.7498/aps.60.073103
[12]	Sun Jian-Min, Zhao Gao-Feng, Wang Xian-Wei, Yang Wen, Liu Yan, Wang Yuan-Xu.Study of structural and electronic properties of Cu-adsorbed (SiO2)n(n=1—8) clusters with the DFT. Acta Physica Sinica, 2010, 59(11): 7830-7837.doi:10.7498/aps.59.7830
[13]	Gao Tao, Zhou Jing-Jing, Chen Yun-Gui, Wu Chao-Ling, Xiao Yan.Spatial configurations and X-ray absorption of Ti catalyzing on NaAlH4 surfaces: Car-Parrinello molecular dynamics and density functional theory study. Acta Physica Sinica, 2010, 59(10): 7452-7457.doi:10.7498/aps.59.7452
[14]	Li Xi-Bo, Wang Hong-Yan, Luo Jiang-Shan, Wu Wei-Dong, Tang Yong-Jian.Density functional theory study of the geometry, stability and electronic properties of ScnO(n=1—9) clusters. Acta Physica Sinica, 2009, 58(9): 6134-6140.doi:10.7498/aps.58.6134
[15]	Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Pu Zhong-Sheng.Density functional theory study of the structures and properties of (Li3N)n(n=1—5) clusters. Acta Physica Sinica, 2008, 57(7): 4174-4181.doi:10.7498/aps.57.4174
[16]	Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Yuan Li-Hua, Li Yan-Long.Density functional theory study on the structures and properties of (Ca3N2)n(n=1—4) clusters. Acta Physica Sinica, 2008, 57(10): 6265-6270.doi:10.7498/aps.57.6265
[17]	Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Ma Jun.Density functional theory study of ［Mg(NH2)2］n(n=1—5) clusters. Acta Physica Sinica, 2008, 57(8): 4866-4874.doi:10.7498/aps.57.4866
[18]	Wei Zhi-Qiang, Xia Tian-Dong, Wang Jun, Wu Zhi-Guo, Yan Peng-Xun.Lattice expansion of Ni nanopowders. Acta Physica Sinica, 2007, 56(2): 1004-1008.doi:10.7498/aps.56.1004
[19]	Du Quan, Wang Ling, Shen Xiao-Hong, Gao Tao.Study on potential energy functions and spectrum constants of VOn±(n=0,1,2). Acta Physica Sinica, 2006, 55(12): 6308-6314.doi:10.7498/aps.55.6308
[20]	Chen Yu-Hong, Zhang Cai-Rong, Ma Jun.Density functional theory study on the structure and properties of MgmBn(m=1,2;n=1—4) clusters. Acta Physica Sinica, 2006, 55(1): 171-178.doi:10.7498/aps.55.171

Catalog

Vol. 61, Issue 22 - 2012-11-20

Metrics

Abstract views:8470
PDF Downloads:1119
Cited By:0

Search

Article

留言板

Abstract

Authors and contacts

References

Cited By

Catalog

Metrics

Authors

Referees

About Journal

About

Search

Article

留言板

Abstract

Authors and contacts

References

Cited By

Catalog

Metrics

Publishing process

Authors

Referees

About Journal

About