Electronic states, magnetic and optical properties of Zn vacant ZnS

J4 ›› 2018, Vol. 35 ›› Issue (4): 507-512.

• Basic Optics • Previous Articles

Electronic states, magnetic and optical properties of Zn vacant ZnS

WEI Shugong, FANG Hui, WANG Ruzhi, LI Fansheng, HUANG Cansheng, HAO Wuling, SUN Yi

1 College of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo 532200, China; 2 College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, Beijing; 3 Department of Mathematics, Yunnan Normal University, Kunming 650500, China; 4 Department of Physics，Changji University, Changji 831100，China

Received:2017-04-05 Revised:2017-05-17 Published:2018-07-28 Online:2018-07-12

Abstract

Abstract:

Influences of Zn vacancy defect on electronic states, magnetic and optical properties of ZnS semiconductor material are investigated by density functional theory first principle. Results show that when the concentration of Zn vacancy defect is 6.25%, ZnS semiconductor material still exhibits a direct band gap structure. Compared with the intrinsic ZnS semiconductor, the band gap is increased by 6.4%, reaching 2.19 eV. The s and p state electrons of defect system form the energy bands near Fermi energy, few in number, and Znd electrons form the energy bands far from Fermi energy. The Zn vacancy for ZnS semiconductor is a kind of hole doping type and the hole carrier concentration can be increased by Zn vacancy. Its hole carriers within the valence bands are heavy and the electron carriers within the conduction bands are light. Zn vacant ZnS does not show magnetism. The dielectric absorption peak intensity of Zn vacant ZnS semiconductor near 210 nm decreases, the dielectric absorption peak near 170 nm disappears and a weaker dielectric absorption peak near 100 nm emerges.

Key words: materials; ZnS; Zn vacancy defect; magnetic properties; optical properties

CLC Number:

TN377

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.

References

[1] Zhang J H, Ding J W, Cao J X, et al. Infrared, visible and ultraviolet absorptions of transition metal doped ZnS crystals with spin-polarized bands [J]. Journal of Solid State Chemistry, 2011, 184 (3): 477- 480. [2] He Kaihua, Yu Fei, Ji Guangfu, et al. Study of optical properties and electronic structure of V in ZnS by first principle[J]. Chinese Journal of High Pressure Physics(高压物理学报), 2006, 20(1): 56-60 (in Chinese). [3] Li Jianhua, Zeng Xianghua, Ji Zhenghua, et.al. Electronic structure and optical properties of Ag doping and Zn vacancy impurities in ZnS[J]. Acta Physica Sinica(物理学报), 2011, 60(5): 057101 (in Chinese). [4] Ma Changmin, Liu Tingyu, Chang Qiuxiang, et al. Theoretical studies on the intrinsic defects in ZnO and ZnS crystal[J]. Chemical Journal of Chinese Universities(高等学校化学学报), 2016, 37(5): 932-937 (in Chinese) . [5] Xiong Yuanpeng, Wu Bo, Wang Min, et al. First-principles study on electronic structures and optical properties of Na doping Zincblende ZnS system [J]. Journal of Functional Materials (功能材料), 2014, 45 (1): 01038 (in Chinese) . [6] Li Jianhua, Cui Yuanshun, Chen Guibin. Electronic structure and optical properties of Ga doped ZnS[J]. Journal of Atomic Molecular Physics(原子与分子物理学报), 2014, 31 (1): 133-139 (in Chinese). [7] Li Fansheng, Yu Xiaoying, Yang Huan, et al. Study of effects of pressure on electronic structure and electrical properties of ZnS[J]. Journal of Atomic Molecular Physics(原子与分子物理学报), 2016, 33 (4): 745-752 (in Chinese). [8] Yan Zewu, Wang Heming, Cai Yichao, et al. Study on growth technology and crystal defects in ZnS bulk crystal prepared by CVD method[J]. Journal of Synthetic Crystals (人工晶体学报), 2002, 31 (2): 111-113 (in Chinese). [9] Payne M C, Teter M P, Allan D C, et al. Iterative minimization techniques for abinitio total-energy calculations-molecular-dynamics and conjugate gradients [J]. Review of Modern Physics, 1992, 64: 1045-1096. [10] Zhang F P, Lu Q M, Zhang X, et al. Electrical transport properties of CaMnO3 thermoelectric compound: a theoretical study [J]. Journal of Physics and Chemistry of Solids, 2013, 74: 1859-1864. [11] Fang H, Zhang F P, Jiang Z N, et al. Strain-induced asymmetric modulation of bandgap in narrow armchair-edge grapheme nanoribbon[J]. Modern Physics Letters B, 2015, 29(34): 1550224. [12] Lai Lianyou, Chen Huibin. Symplectic algorithm simulation of motion and interaction of envelope soliton in Schr?dinger equation[J]. Chinese Journal of Quantum Electronics(量子电子学报), 2017, 34(2): 231-240 (in Chinese) .

Electronic states, magnetic and optical properties of Zn vacant ZnS

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