Ru、Rh、Pd掺杂GaSb的电子结构和光学性质

摘要/Abstract

摘要： 运用第一性原理计算方法研究了过渡族金属TM(TM=Ru、Rh、Pd)掺杂GaSb的电子结构和光学性质,结果表明:TM掺杂GaSb主要以TM替代Ga(TM @Ga)缺陷存在,并可增强GaSb半导体材料对红外光区光子的响应,使体系光学吸收谱的吸收边红移;TM@Ga所引入的杂质能级分布于零点费米能级附近,这极大地增强了体系的介电性能,促进了电子-空穴对的产生和迁移,因而提升了掺杂体系的光电转换效率;Ru 掺杂对GaSb光学性质的改善最为明显,当掺杂浓度为6.25%(原子数分数)且均匀掺杂时,Ru掺杂GaSb体系对红外光区光子的吸收幅度最大,有效提升了GaSb光电转换效率和光催化活性。

关键词: GaSb, 过渡金属掺杂, 电子结构, 光学性质, 第一性原理

Abstract: Electronic structures and optical properties of transition metal (TM, TM refers to Ru, Rh and Pd, respectively) doped GaSb were studied by first-principles calculations. The results show that the three TMs are more likely to substitute for Ga to form TM@Ga defect and enhance the response of GaSb semiconductor to infrared photons, making the optical absorption edge of the system red shift. The doped TM@Ga introduce impurity levels distributed around the Fermi level in the band gap, which greatly strengthens the dielectric properties of the system. The enhancement of the photoelectric field intensity can promote the generation and migration of electron-hole pairs, thus improving the photoelectric conversion efficiency of GaSb semiconductor. The optical properties of TM@Ga doped GaSb are all superior to that of undoped system, but Ru is the best choice among the three dopants. Moreover, the molar concentration and location of Ru also have an impact on optical properties of GaSb semiconductor. The absorption amplitude of Ru-GaSb is the biggest when the concentration is 6.25% (atomic fraction), which can improve the photoelectric conversion efficiency and photocatalytic performance effectively.

Key words: GaSb, transition metal doping, electronic structure, optical property, first-principle

中图分类号:

O472
O433

杨卫霞, 张贺翔, 潘凤春, 林雪玲. Ru、Rh、Pd掺杂GaSb的电子结构和光学性质[J]. 人工晶体学报, 2021, 50(11): 2019-2026.

YANG Weixia, ZHANG Hexiang, PAN Fengchun, LIN Xueling. Electronic Structures and Optical Properties of Ru, Rh, Pd Doped GaSb[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(11): 2019-2026.

参考文献

[1] 郭宝增.GaSb材料特性、制备及应用[J].半导体光电,1999,20(2):73-78.
GUO B Z. Properties, preparation and applications of GaSb[J]. Semiconductor Optoelectronics, 1999, 20(2): 73-78(in Chinese).
[2] JIANG Z, SUN Y Y, GUO C Y, et al. High quantum efficiency long-/long-wave dual-color type-Ⅱ InAs/GaSb infrared detector[J]. Chinese Physics B, 2019, 28(3): 038504.
[3] 谢圣文,杨成奥,黄书山,等.2 μm GaSb基大功率半导体激光器研究进展[J].红外与激光工程,2018,47(5):0503003.
XIE S W, YANG C A, HUANG S S, et al. Research progress of 2 μm GaSb-based high power semiconductor laser[J]. Infrared and Laser Engineering, 2018, 47(5): 0503003(in Chinese).
[4] ZHENG D N, SU X B, XU Y Q, et al. Research on character of molecular beam epitaxial GaSb thermophotovoltaic (TPV) cells [J]. Infrared and Laser Engineering, 2021, 50(3): 307-314.
[5] LIU J F, ZHANG N T, TENG Y, et al. Short-wavelength infrared InAs/GaSb superlattice hole avalanche photodiode[J]. Chinese Physics B, 2020, 29(11): 117301.
[6] YANG Z X, WANG F Y, HAN N, et al. Crystalline GaSb nanowires synthesized on amorphous substrates: from the formation mechanism to p-channel transistor applications[J]. ACS Applied Materials & Interfaces, 2013, 5(21): 10946-10952.
[7] CHEN Y, LIU J F, ZHAO Y, et al. MOCVD growth of InAs/GaSb type-Ⅱ superlattices on InAs substrates for short wavelength infrared detection[J]. Infrared Physics & Technology, 2020, 105: 103209.
[8] ROGALSKI A, MARTYNIUK P, KOPYTKO M. InAs/GaSb type-Ⅱ superlattice infrared detectors: future prospect[J]. Applied Physics Reviews, 2017, 4(3): 031304.
[9] ZHANG Z K, PAN W W, LIU J L, et al. A review on MBE-grown HgCdSe infrared materials on GaSb (211)B substrates[J]. Chinese Physics B, 2019, 28(1): 018103.
[10] 潘凤春,林雪玲,高华,等.Cu掺杂ZnO电子结构和光学性质的第一性原理研究[J].山东师范大学学报(自然科学版),2017,32(4):78-85.
PAN F C, LIN X L, GAO H, et al. Electronic structure and optical properties of cu doped ZnO: the first-principles calculations[J]. Journal of Shandong Normal University (Natural Science), 2017, 32(4): 78-85(in Chinese).
[11] 容天宇,房丹,谷李彬,等.氮钝化对Te掺杂GaSb材料光学性质的影响[J].光子学报,2018,47(3):0316001.
RONG T Y, FANG D, GU L B, et al. Effect of nitrogen passivation on optical properties of Te-doped GaSb[J]. Acta Photonica Sinica, 2018, 47(3): 0316001(in Chinese).
[12] 刘雪.GaSb薄膜掺杂及异质结的光学性质研究[D].长春:长春理工大学,2017:26-46.
LIU X. Optical properties of doped GaSb films and GaSb heterojunction[D]. Changchun: Changchun University of Science and Technology, 2017: 26-46(in Chinese).
[13] 王闯. GaSb掺杂过渡金属(V, Cr, Mn)性质的第一性原理研究[D].秦皇岛:燕山大学,2019:20-34.
WANG C. First-principles study of GaSb doped with transition metal(TM=V, Cr, Mn)[D]. Qinhuangdao: Yanshan University, 2019: 20-34(in Chinese).
[14] 潘凤春,林雪玲,曹志杰,等.Fe,Co,Ni掺杂GaSb的电子结构和光学性质[J].物理学报,2019,68(18):184202.
PAN F C, LIN X L, CAO Z J, et al. Electronic structures and optical properties of Fe, Co, and Ni doped GaSb[J]. Acta Physica Sinica, 2019, 68(18): 184202(in Chinese).
[15] 刘宝元,马蕾,张雷,等.In-As共掺杂GaSb的第一性原理研究[J].中国粉体技术,2014,20(5):37-41.
LIU B Y, MA L, ZHANG L, et al. First-principles Study on In-As Co-doped GaSb[J]. China Powder Science and Technology, 2014, 20(5): 37-41(in Chinese).
[16] 高媛,熊昆,黄丽萍,等.Ru掺杂LiFePO₄电子结构和性能的第一性原理研究[J].化学研究与应用,2019,31(5):880-886.
GAO Y, XIONG K, HUANG L P, et al. First-principle study of electronic structure and property of Ru-doped LiFePO₄[J]. Chemical Research and Application, 2019, 31(5): 880-886(in Chinese).
[17] 郭胜,郭杰,刘斌,等.钌掺杂对氧化锡纳米线的光学和气敏性能的影响[J].材料导报,2018,32(S2):143-146.
GUO S, GUO J, LIU B, et al. Influence of Ru doping on the optical and gas sensitivity properties of SnO₂ nanowires[J]. Materials Review, 2018, 32(S2): 143-146(in Chinese).
[18] 刘雪华,邓芬勇,翁卫祥,等.Ru掺杂Sn基氧化物电极的第一性原理计算[J].中国有色金属学报,2014,24(5):1333-1338.
LIU X H, DENG F Y, WENG W X, et al. First-principles calculation of Ru-doping Sn-based oxide electrode[J]. The Chinese Journal of Nonferrous Metals, 2014, 24(5): 1333-1338(in Chinese).
[19] 胡春霞,吴佑实,魏慧英.掺杂效应对氧化锡纳米晶微结构与性能的影响[J].材料工程,2004,32(7):23-26+31.
HU C X, WU Y S, WEI H Y. Study on the effects of Rh doping on microstructure and properties of tin dioxide nanocrystallines[J]. Journal of Materials Engineering, 2004, 32(7): 23-26+31(in Chinese).
[20] 高兆芬,李辉,徐甲强,等.Pd掺杂SnO₂气敏薄膜XPS分析及其气敏性能研究[J].电子元件与材料,2011,30(5):26-30.
GAO Z F, LI H, XU J Q, et al. XPS analysis and gas sensing properties of Pd doped SnO₂ films[J]. Electronic Components and Materials, 2011, 30(5): 26-30(in Chinese).
[21] 毕道广,罗兵,张福增,等.Pd掺杂SnO₂厚膜CO₂气体传感器的制备及其气敏特性研究[J].电子元件与材料,2021,40(1):11-18.
BI D G, LUO B, ZHANG F Z, et al. Preparation and characterization of Pd-filled SnO₂ thick film CO₂ sensor[J]. Electronic Components and Materials, 2021, 40(1): 11-18(in Chinese).
[22] 吕怡,凌云汉,马洁,等.Pd掺杂TiO₂纳米管阵列的制备及氢敏性能[J].无机化学学报,2010,26(4):627-632.
LYU Y, LING Y H, MA J, et al. Pd doped TiO₂ nanotube arrays: preparation and hydrogen-sensing performance[J]. Chinese Journal of Inorganic Chemistry, 2010, 26(4): 627-632(in Chinese).
[23] 陈紫伟,林志东,李娜,等.铑掺杂多孔纳米氧化锌的制备及其气敏性能[J].武汉理工大学学报,2015,37(10):22-26.
CHEN Z W, LIN Z D, LI N, et al. Preparation and gas sensing properties of Rh-doped porous ZnO[J]. Journal of Wuhan University of Technology, 2015, 37(10): 22-26(in Chinese).
[24] 何茂山,朱胜利,崔振铎,等.原位Pd掺杂纳米TiO₂材料的合成及光催化性能研究[J].材料保护,2013,46(S2):17-19.
HE M S, ZHU S L, CUI Z D, et al. Synthesis and photocatalytic properties of in situ Pd doped TiO₂ nanomaterial[J]. Materials Protection, 2013, 46(S2): 17-19(in Chinese).
[25] 严非男,杨晨星,陈俊.掺杂Rh离子SrTiO₃晶体缺陷形成能和电子结构的研究[J].人工晶体学报,2016,45(1):279-284.
YAN F N, YANG C X, CHEN J. Studies on the formation energies and electronic structures of Rh doped SrTiO₃[J]. Journal of Synthetic Crystals, 2016, 45(1): 279-284(in Chinese).
[26] 刘波.掺杂TiO₂光催化剂的制备及其光催化性能研究[D].景德镇:景德镇陶瓷学院,2015:56-57.
LIU B. Study on preparation and photocatalytic activity of doped TiO₂[D]. Jingdezhen: Jingdezhen Ceramic College, 2015: 56-57(in Chinese).
[27] 邱波.过渡金属元素掺杂对钛酸锶电子结构和光学性质的影响[D].长沙:湖南大学,2014:20-34.
QIU B. Transition metal doping effect on strontium titanate electronic structure and optical properties[D]. Changsha: Hunan University, 2014: 20-34 (in Chinese).
[28] PERDEW J P, WANG Y. Accurate and simple analytic representation of the electron-gas correlation energy[J]. Physical Review B, Condensed Matter, 1992, 45(23): 13244-13249.
[29] PACK J D, MONKHORST H J. “Special points for Brillouin-zone integrations”—a reply[J]. Physical Review B, 1977, 16(4): 1748-1749.
[30] MONKHORST H J, PACK J D. Special points for Brillouin-zone integrations[J]. Physical Review B, 1976, 13(12): 5188-5192.
[31] ORHAN O K, O′REGAN D D. First-principles Hubbard U and Hund's J corrected approximate density functional theory predicts an accurate fundamental gap in rutile and anatase TiO₂[J]. Physical Review B, 2020, 101(24): 245137.
[32] VAN DE WALLE C G, NEUGEBAUER J. First-principles calculations for defects and impurities: applications to Ⅲ-nitrides[J]. Journal of Applied Physics, 2004, 95(8): 3851-3879.
[33] 黄昆.固体物理学[M].北京: 高等教育出版社,1988:437-452.
HUANG K. Solid state physics[M]. Beijing: Higher Education Press, 1988: 437-452(in Chinese).