First-Principles Study on Charge Transfer and Optical Properties of Mg Doped ZnO at Different Locations

Abstract

Abstract: Based on density functional theory, the geometric structure, atomic orbital electron population, electrostatic potential and electronic structure properties of intrinsic zinc oxide, 6.25% Mg, and 12.5% Mg atom-doped zinc oxide crystals at the isotopic, ortho and meta positions were calculated. The effects of Mg atom doping on the energy band structure, density of states and corresponding optical and electrical properties of zinc oxide were explored. The results show that Mg doping will cause the crystal lattice volume of zinc oxide crystals to become larger, the carrier mobility decreases and the absorption edge blue shifts; the adjacent diatomic doping (ZnO+2Mg-ac, ZnO+2Mg-ad) can significantly reduce the light absorption coefficient and reflectivity of zinc oxide, and increase the transmittance to sunlight; Mg-doped zinc oxide crystals are suitable for making high-quality optical transmission films.

Key words: ZnO, Mg doping, first-principle, electronic structure, optical property, charge distribution

CLC Number:

O734

WANG Ning, SUN Wei, SU Jin, GUO Fengzhi, SONG Weili, WU Haicheng, ZHOU Guanggang, LU Guiwu. First-Principles Study on Charge Transfer and Optical Properties of Mg Doped ZnO at Different Locations[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(3): 461-468.

References

[1] HASABELDAIM E, NTWAEABORWA O M, KROON R E, et al.Surface analysis and cathodoluminescence degradation of undoped ZnO and ZnO:Zn phosphors[J]. Journal of Vacuum Science & Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phenomena, 2016, 34(4): 041221.
[2] GORAI P, ERTEKIN E, SEEBAUER E G.Surface-assisted defect engineering of point defects in ZnO[J]. Applied Physics Letters, 2016, 108(24): 241603.
[3] SAHU R, DILEEP K, LOUKYA B, et al.Native defects affecting the Li atom distribution tune the optical emission of ZnO:Li epitaxial thin film[J]. Applied Physics Letters, 2014, 104(5): 051908.
[4] 薛晓峰,李维学,戴剑锋,等.Mg/Cd共掺杂ZnO电子结构与光学性质的第一性原理研究[J].人工晶体学报,2018,47(10):2028-2034.
XUE X F, LI W X, DAI J F, et al.First-principles study on the electronic structure and optical properties of ZnO co-doped with Mg/Cd[J]. Journal of Synthetic Crystals, 2018, 47(10): 2028-2034(in Chinese).
[5] 赵鹏程,张振中,姚斌,等.N掺杂MgZnO薄膜的光电性质[J].发光学报,2019,40(8):956-960.
ZHAO P C, ZHANG Z Z, YAO B, et al.Photoelectric properties of N doped MgZnO thin films[J]. Chinese Journal of Luminescence, 2019, 40(8): 956-960(in Chinese).
[6] 黄凯,吕建国,刘先松,等.溶胶-凝胶法制备Mg掺杂ZnO薄膜的微结构与光学性质[J].人工晶体学报,2010,39(5):1171-1175.
HUANG K, LV J G, LIU X S, et al.Microstructue and optical properties of Mg-doped ZnO thin films prepared by sol-gel method[J]. Journal of Synthetic Crystals, 2010, 39(5): 1171-1175(in Chinese).
[7] 黄海辉. 脉冲激光沉积法生长ZnMgO/ZnO多层结构以及Zn₁-_xMg_xO薄膜P型掺杂的研究[D].杭州:浙江大学,2006:1-70.
HUANG H H.Growth of ZnMgO/ZnO multi-layer structure on Si(111) substrate and preparation of p-type Zn₁-_xMg_xO by using pulsed laser deposition[D]. Hangzhou: Zhejiang University, 2006: 1-70(in Chinese).
[8] 刘晓艳,杨丽丽,高铭,等.Mg掺杂ZnO纳米材料的结构及光学特性研究[J].吉林师范大学学报(自然科学版),2010,31(4):23-25.
LIU X Y, YANG L L, GAO M, et al.Structure and optical properties of Mg-doped ZnO nanomaterials[J]. Jilin Normal University Journal (Natural Science Edition), 2010, 31(4): 23-25(in Chinese).
[9] 胡永红,黄勇.混合型位置Mg掺杂对ZnO晶体结构、电子结构和光学性质的影响[J].金陵科技学院学报,2015,31(3):40-44.
HU Y H, HUANG Y.The influence of Mg-doping in mix positions on the structural, electrical and optical properties of ZnO[J]. Journal of Jinling Institute of Technology, 2015, 31(3): 40-44(in Chinese).
[10] GUO T C, XU G Y, TAN S J, et al.First-principle calculations and experimental investigation on the infrared emissivity property of Mg-doped ZnO[J]. Materials Research Bulletin, 2017, 95: 354-360.
[11] 毛彩霞,黄海铭,胡永红.不同Mg掺杂位置对ZnO电子结构、态密度和光学性质的影响[J].华中师范大学学报(自然科学版),2016,50(2):190-195.
MAO C X, HUANG H M, HU Y H.The influences of different Mg-doping positions on the electronic structure, density of state and optical properties of ZnO[J]. Journal of Central China Normal University (Natural Sciences), 2016, 50(2): 190-195(in Chinese).
[12] WEN J Q, ZHANG J M, QIU Z G, et al.The investigation of Ce doped ZnO crystal:the electronic, optical and magnetic properties[J]. Physica B: Condensed Matter, 2018, 534: 44-50.
[13] CLARK S J, SEGALL M D, PICKARD C J, et al.First principles methods using CASTEP[J]. ZeitschriftFür Kristallographie-Crystalline Materials, 2005, 220(5/6): 567-570. DOI:10.1524/zkri.220.5.567.65075.
[14] PERDEW J P, BURKE K, ERNZERHOF M.Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3868.
[15] 袁俊辉,高博,汪文,等.Y-Cu共掺杂ZnO电子结构与光学性质的第一性原理计算[J].物理化学学报,2015,31(7):1302-1308.
YUAN J H, GAO B, WANG W, et al.First-principles calculations of the electronic structure and optical properties of Y-Cu co-doped ZnO[J]. Acta Physico-Chimica Sinica, 2015, 31(7): 1302-1308(in Chinese).
[16] 何静芳,郑树凯,周鹏力,等.Cu-Co共掺杂ZnO光电性质的第一性原理计算[J].物理学报,2014,63(4):251-257.
HE J F, ZHENG S K, ZHOU P L, et al.First-principles calculations on the electronic and optical properties of ZnO codoped with Cu-Co[J]. Acta Physica Sinica, 2014, 63(4): 251-257(in Chinese).
[17] 李强,向晖,谭兴毅,等.C和F掺杂p型ZnO的第一性原理研究[J].人工晶体学报,2017,46(11):2159-2163+2177.
LI Q, XIANG H, TAN X Y, et al.First-principles study of p-type ZnO doped by C and F[J]. Journal of Synthetic Crystals, 2017, 46(11): 2159-2163+2177(in Chinese).
[18] 熊金龙,杨晓红.第一性原理研究Cd掺杂对ZnO电子结构与光学性质的影响[J].人工晶体学报,2015,44(11):3194-3200.
XIONG J L, YANG X H.First-principle study on effect of Cd-doping on electronic structure and optical properties of ZnO[J]. Journal of Synthetic Crystals, 2015, 44(11): 3194-3200(in Chinese).
[19] DUAN M Y, XU M, ZHOU H P, et al.First-principles study on the electronic structure and optical properties of ZnO doped with transition metal and N[J]. Acta Physica Sinica, 2007, 56(9): 5359.