Electronic Structure and Optical Properties of Sb doped on ZnO

Abstract

Abstract:

The electronic structure and optical properties of doped Sb in ZnO, together with the corresponding results of pure ZnO for comparison, had been systematically studied from the first principles based on density functional theory. The calculated results show that for ZnO doped with Sb, the lattice constant, bond length, primitive cell volume and total energy are all larger than those of pure ZnO. For the doping case, the Fermi level becomes larger than the conduction band minimum (CBM),the system grows metallic and the band gap becomes wider. For the optical properties, a new absorption peak appear near the main peak, which is mainly attributed to the transition of orbital electrons of Zn-4s and Sb-5p. Finally, it is also pointed out that for the dielectric function, the peak values of imaginary part and the ε(0) value of real part become larger.

Key words: materials, ZnO, first-principles, optical properties, doping

CLC Number:

ZHANG Hao, WU Yu-xi, Gu Shu-Lin，Qu Li-Cheng，Li Teng，Han Long. Electronic Structure and Optical Properties of Sb doped on ZnO[J]. J4, 2012, 29(2): 230-235.

References

[1] Ozgur U,Ya I Alivov, Liu C, et al. A comprehensive review of ZnO materials and devices [J]. J. Appl. Phys,2005, 98 (4): 041301-1-103.
[2] Zhang Jiming,Liao Yuan,Zhang Wutang, et al. Growth and properties of ZnO film on CVD diamond film by pulsed laser deposition [J].Chinese Journal of Quantum Electronics（量子电子学报）,2008, 25(02): 240-245.
[3] Jin Yunjiang, Yu Qingxuan, Liu Shujian, et al. Effect of the structures on the enhancement of ultra-violet photoluminescence intensity in Ag doped ZnO film [J].Chinese Journal of Quantum Electronics（量子电子学报）,2008, 25(01): 43-48.
[4] Hu Zhixiang,Wu Yuxi,Li Teng, et al. Varying characteristics of crystal structure and optical properties of ZnO under pressure [J].Chinese Journal of Quantum Electronics（量子电子学报）,2010, 27(05): 613-619.
[5] Ding Ping, Pan Xinhua, Ye Zhizhen. Electrical and optical properties of Sb-Doped ZnO Thin Films [J]. Journal Of Chongqing University of Technology(Natural Scienece)（重庆理工大学学报）,2010, 24(05): 50-53.
[6] Du Guangfen, Zuo Jian, Li fuli, et al. Study on photoluminescence of Sb-doped ZnO Nanocrystallites [J].Chinese Journal of Light Scattering（光散射学报）,2004, 16(01): 63-65.
[7] Zhang Lihua, Wang Zichen, Zhao Chun, et al. Properties of ZnO nanocrystalline sensitive materials of doped Sb [J].Chinese Journal of Materials Research（材料研究学报）,1994, 08(04): 348-351.
[8] Chang Chunrong, Li Ziquan, Xu Yunyun. Effect of Sb2O3-doped on optical absorption of ZnO thin film [J]. Journal of Optoelectronics Laser,2006,17(01): 41-44.
[9] Zhang Fuchun, Zhang Zhiyong, Zhang weihu, et al. Frist-Principles calculation of electronic structure and optical properties of Sb-Doped ZnO [J]. Chin.Phys.Lett.,2008, 25(10): 3735-3738.
[10] Segall M D, Lindan P J D, Probert M J. Frist principles simulation ：ideas,illustrations and the CaSTEP code [J]. J.Phys. Cond.Matt.,2002, 14 (11): 2717-2744.
[11] Perdew J, Burke K, Ernzerhof M. Generalized gradient approximation made simple [J]. Phys. Rev. Lett.,1996, 77 (18): 3865-3868.
[12] Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations [J]. Phys. Rev. B,1976, 13 (12): 5188-5192.
[13] Gao Xiaoqi, Guo Zhiyou, Zhang yufei, et al. The electronic stucture and optical properties of Al-N codoped ZnO [J]. Chinese Journal Of Luminescence（发光学报）, 2010,31(04): 509-514.
[14] Shen Yibin, Zhou Xun, Xu Ming, et al. Electronic stucture and optical properties of ZnO doped with transition metals [J]. Acta Physica Sinica. ,2007,56(06): 3440-3445.
[15] Duan Manyi, Xu Ming, Xu Ming, et al. First-principles study on the electronic stucture and optical properties of ZnO doped with transition metals and N [J]. Acta Physica Sinica. ,2007,56(09): 5359-5365.
[16] Baraff G A, Schluter M. Migration of interstitials in silicon [J]. Physical. Review. B,1984, 30 (06): 3460-3469.
[17] Del Sole R, Girlanda R. Optical properties semiconductors within independent-quasiparticle approximation [J]. Physical. Review. B,1993, 48 (16): 11789-11795.

Electronic Structure and Optical Properties of Sb doped on ZnO

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	XU Jianwei , OUYANG Shoujian , DUAN Shouxin , ZOU Liner , , DENG Xiaohua , SHEN Yun, . Terahertz planar toroidal dipole metamaterial sensor for detecting gutter oil [J]. Chinese Journal of Quantum Electronics, 2023, 40(3): 333-339.
[2]	TONG Ye , ZHENG Yuhang , LIU Wenpeng , , DING Shoujun , ∗. Synthesis and luminescent properties of Dy 3+ and Eu 3+ codoped NaY(MoO4)2 phosphors [J]. Chinese Journal of Quantum Electronics, 2023, 40(1): 32-39.
[3]	CHEN Weidong #, ZHUO Linqing #, ZHU Wenguo , ZHENG Huadan , ZHONG Yongchun , TANG Jieyuan , , XIAO Yi , XIE Mengyuan , ZHANG Jun , YU Jianhui ∗ , CHEN Zhe , ∗. Research progress of optical fiber integrated photodetectors [J]. Chinese Journal of Quantum Electronics, 2022, 39(6): 942-954.
[4]	LIAO Yangfang, XIE Quan∗. Effects of annealing temperature and annealing time on structure of Mg2Si films on different substrates [J]. Chinese Journal of Quantum Electronics, 2022, 39(4): 644-650.
[5]	HAN Weimin, NI Youbao∗, WU Haixin, WANG Zhenyou, HUANG Changbao. Growth of a new long-wave infrared material PbGa6Te10 [J]. Chinese Journal of Quantum Electronics, 2021, 38(2): 172-179.
[6]	WANG Chao, SAI Qinglin∗, QI Hongji∗. Research progress on photoelectric properties of Ta5+ and Nb5+ doped -Ga2O3 single crystals [J]. Chinese Journal of Quantum Electronics, 2021, 38(2): 219-227.
[7]	YANG Fan, REN Guohao. Development of ultrafast scintillation crystals [J]. Chinese Journal of Quantum Electronics, 2021, 38(2): 243-258.
[8]	ZHANG Zhongzheng, , ZHANG Chunhong, YAN Wanjun, QIN Xinmao, . Influence of doping on photoelectric properties of new two-dimensional material phosphorene [J]. Chinese Journal of Quantum Electronics, 2021, 38(1): 108-115.
[9]	ZHANG Feipeng1,2*, ZHANG Jiuxing3, SHI Jiali3, ZHANG Jingwen3, DU Lingzhi1, ZHANG Kunshu1, LI Hui1, WANG Chaoyong1. Investigation of Electronic Properties of Anti-ferromagnetic State Co-based Layered Ca2Co2O5 Compound Oxide [J]. Chinese Journal of Quantum Electronics, 2019, 36(3): 371-377.
[10]	YAO Yanan1,2,ZHANG Shujie1,2,GU Guixin1,WAN Songming1,3. Studies on the stimulated Raman scattering active mode of the Ca3(BO3)2 crystal [J]. Chinese Journal of Quantum Electronics, 2019, 36(2): 213-218.
[11]	TANG Wen-han1, FANG Hui1, 2＊, LI Fan-sheng1, HUANG Can-Sheng1, YU Xiao-ying1, ZHENG Xin1, WANG Ru-zhi2. Theoretical Study on Electronic Structure and Optical Properties of Al Doped TiO₂Crystalline Materials [J]. Chinese Journal of Quantum Electronics, 2019, 36(1): 116-122.
[12]	. Optical absorption properties in one-dimensional graphene-based photonic crystals [J]. J4, 2018, 35(5): 589-593.
[13]	WEI Shugong, FANG Hui, WANG Ruzhi, LI Fansheng, HUANG Cansheng, . Electronic states, magnetic and optical properties of Zn vacant ZnS [J]. J4, 2018, 35(4): 507-512.
[14]	XU Yanli1,2*, MEI Zhonglei2, LUO Jiaolian1. An oblique-layer composite structure and its potential application in absorbing materials [J]. Chinese Journal of Quantum Electronics, 2018, 35(3): 353-358.
[15]	MENG Zhicheng, SUN Yongwei, WANG Song, YUAN Qingyun. Influence of ground heat conduction on inner charge of polyimide [J]. Chinese Journal of Quantum Electronics, 2018, 35(3): 366-373.