Electronic structures and optical properties of Mn doped GaSb

doi:10.3969/j.issn.1000-1565.2021.01.003

Abstract

Abstract: We use the LDA+U method of the first-principles calculation to calculate the band structures and optical properties of Mn doped GaSb semiconductor material. The computed results revealed that Mn can increase the absorption amplitude of Mn doped GaSb(Mn-GaSb)semiconductor system in the infrared and far-infrared region. Moreover, Mn substituted Ga(Mn@Ga)defect can improve the Mn-GaSb’s photocatalytic performances effectively. The impurity level induced by Mn can reduce the band gap of the doped system effectively. Compared with that of undoped GaSb system, the static dielectric constant of the function in the Mn-GaSb system is also heighted. The optical properties of Mn@Ga doped system are not only related to the molar concentration of Mn atoms, but also to the uniform Mn atoms. Our results show that the uniform Mn can prevent the formation of electron-hole pairs recombination centers, and the optical absorption peak and absorption range of the Mn-GaSb system are both the biggest in the infrared region with the Mn molar concentration being 12.5%.

Key words: first-principles, GaSb, Mn doped, optical properties

CLC Number:

O433

ZHANG Hexiang, YANG Weixia, LIN Xueling, PAN Fengchun. Electronic structures and optical properties of Mn doped GaSb[J]. Journal of Hebei University(Natural Science Edition), 2021, 41(1): 15-22.

References

[1] QIU K, HAYDEN A C S. Development of a silicon concentrator solar cell based TPV power system[J]. Energy Convers Manag, 2006, 47(4): 365-376. DOI:10.1016/j.enconman.2005.04.008.
[2] BITNAR B. Silicon, germanium and silicon/germanium photocells for thermophotovoltaics applications[J]. Semicond Sci Technol, 2003, 18(5): S221-S227. DOI:10.1088/0268-1242/18/5/312.
[3] ATTOLINI G, BOSI M, FERRARI C, et al. Design guidelines for thermo-photo-voltaic generator: The critical role of the emitter size[J]. Appl Energy, 2013, 103: 618-626. DOI:10.1016/j.apenergy.2012.10.032.
[4] FERRARI C, MELINO F, BOSI M. The critical role of emitter size in thermo-photovoltaic generators[J]. Sol Energy Mater Sol Cells, 2013, 113: 20-25. DOI:10.1016/j.solmat.2013.01.031.
[5] KLIPSTEIN P C, LIVNEH Y, GLOZMAN A, et al. Modeling InAs/GaSb and InAs/InAsSb superlattice infrared detectors[J]. Journal Elec Materi, 2014, 43(8): 2984-2990. DOI:10.1007/s11664-014-3169-3.
[6] WANG Y, LIU G J, LI J C, et al. Study of the ohmic contact of GaSb-based semiconductor laser[J]. Chin J Lasers, 2012, 39(1): 0102010. DOI:10.3788/CJL201239.0102010.
[7] DEL ALAMO J A. Nanometre-scale electronics with III-V compound semiconductors[J]. Nature, 2011, 479(7373): 317-323. DOI:10.1038/nature10677.
[8] BARIL N, BANDARA S, HOEGLUND L, et al. Low operating bias InAs/GaSb strain layer superlattice LWIR detector[J]. Infrared Phys Technol, 2015, 70: 58-61. DOI:10.1016/j.infrared.2014.10.013.
[9] KLIPSTEIN P C, LIVNEH Y, KLIN O, et al. A k·p model of InAs/GaSb type II superlattice infrared detectors[J]. Infrared Phys Technol, 2013, 59: 53-59. DOI:10.1016/j.infrared.2012.12.009.
[10] DELMAS M, ROSSIGNOL R, RODRIGUEZ J B, et al. Design of InAs/GaSb superlattice infrared barrier detectors[J]. Superlattices Microstructure, 2017, 104: 402-414. DOI:10.1016/j.spmi.2017.03.001.
[11] HUANG Y, XIONG M, WU Q H, et al. High-performance mid-wavelength InAs/GaSb superlattice infrared detectors grown by production-scale metalorganic chemical vapor deposition[J]. IEEE J Quantum Electron, 2017, 53(5): 1-5. DOI: 10.1109/jqe.2017.2740121.
[12] HENRY N C, BROWN A, KNORR D B, et al. Surface conductivity of InAs/GaSb superlattice infrared detectors treated with thiolated self-assembled monolayers[J]. Appl Phys Lett, 2016, 108(1): 011606. DOI:10.1063/1.4938168.
[13] 魏相飞,何锐,张刚,等.InAs/GaSb量子阱中太赫兹光电导特性[J].物理学报,2018, 67(18): 20180769. DOI:10.7498/aps.67.20180769.
[14] 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 Phys B, 2019, 28(1): 018103. DOI:10.1088/1674-1056/28/1/018103.
[15] VURGAFTMAN I, MEYER J R, RAM-MOHAN L R. Band parameters for III-V compound semiconductors and their alloys [J]. Journal of Applied Physics, 2001, 89(11):5815-5875. DOI:10.1063/1.1368156.
[16] WANG Y, CHEN N F, ZHANG X W, et al. Evaluation of thermal radiation dependent performance of GaSb thermophotovoltaic cell based on an analytical absorption coefficient model[J]. Sol Energy Mater Sol Cells, 2010, 94(10): 1704-1710. DOI:10.1016/j.solmat.2010.05.032.
[17] KHVOSTIKOV V P, KHVOSTIKOVA O A, GAZARYAN P Y, et al. Photovoltaic cells based on GaSb and Ge for solar and thermophotovoltaic applications[J]. J Sol Energy Eng, 2007, 129(3): 291-297. DOI:10.1115/1.2734572.
[18] VLASOV A S, KHVOSTIKOV V P, KARLINA L B, et al. Spectral-splitting concentrator photovoltaic modules based on AlGaAs/GaAs/GaSb and GaInP/InGaAs(P)solar cells[J]. Tech Phys, 2013, 58(7): 1034-1038. DOI:10.1134/S106378421307027X.]
[19] CEDERBERG J G, BLAICH J D, GIRARD G R, et al. The development of(InGa)As thermophotovoltaic cells on InP using strain-relaxed In(PAs)buffers[J]. J Cryst Growth, 2008, 310(15): 3453-3458. DOI:10.1016/j.jcrysgro.2008.04.037.
[20] QIU K, HAYDEN A C S, MAUK M G, et al. Generation of electricity using InGaAsSb and GaSb TPV cells in combustion-driven radiant sources[J]. Sol Energy Mater Sol Cells, 2006, 90(1): 68-81. DOI:10.1016/j.solmat.2005.02.002.
[21] KRIER A, YIN M, MARSHALL A R J, et al. Low bandgap InAs-based thermophotovoltaic cells for heat-electricity conversion[J]. Journal Elec Materi, 2016, 45(6): 2826-2830. DOI:10.1007/s11664-016-4373-0.
[22] LI M Z, CHEN X L, LI H L, et al. Optoelectronic properties of single-crystalline GaInAsSb quaternary alloy nanowires[J]. Chinese Phys B, 2018, 27(7): 078101. DOI:10.1088/1674-1056/27/7/078101.
[23] QIU K, HAYDEN A C S. Direct thermal to electrical energy conversion using very low bandgap TPV cells in a gas-fired furnace system[J]. Energy Convers Manag, 2014, 79: 54-58. DOI:10.1016/j.enconman.2013.12.017.
[24] LIU Z, QIU K. A TPV power system consisting of a composite radiant burner and combined cells[J]. Energy, 2017, 141: 892-897. DOI:10.1016/j.energy.2017.09.111.
[25] LOU Y Y, ZHANG X L, HUANG A B, et al. Enhanced thermal radiation conversion in a GaSb/GaInAsSb tandem thermophotovoltaic cell[J]. Sol Energy Mater Sol Cells, 2017, 172: 124-132. DOI:10.1016/j.solmat.2017.07.030.
[26] TANG L L, FRAAS L M, LIU Z M, et al. The theoretical performance of GaInAsSb and GaSb cells versus IR emitter temperature in thermophotovoltaic systems[J]. IEEE Trans Electron Devices, 2016, 63(9): 3591-3598. DOI:10.1109/ted.2016.2589264.
[27] PENG X C, ZHANG B L, LI G X, et al. Simulation of temperature-dependent material parameters and device performances for GaInAsSb thermophotovoltaic cell[J]. Infrared Phys Technol, 2011, 54(6): 454-459. DOI:10.1016/j.infrared.2011.08.005.
[28] 潘凤春,林雪玲,陈焕铭.C掺杂金红石相TiO₂的电子结构和光学性质的第一性原理研究[J].物理学报,2015, 64(22): 224218. DOI:10.7498/aps.64.224218.
[29] 史阿曼,屈世显.Mg共掺ZnO电子结构与光学性质的第一性原理计算[J].陕西师范大学学报(自然科学版),2012, 40(4): 23-29. DOI:10.3969/j.issn.1672-4291.2012.04.006.
[30] 赵大洲.激光染料掺杂介孔SiO₂微球的光学特性研究[J].陕西师范大学学报(自然科学版),2016, 44(6): 48-51. DOI:10.15983/j.cnki.jsnu.2016.06.362.
[31] SEGALL M D, LINDAN P J D, PROBERT M J, et al. First-principles simulation: ideas, illustrations and the CASTEP code[J]. J Phys: Condens Matter, 2002, 14(11): 2717-2744. DOI:10.1088/0953-8984/14/11/301.
[32] PERDEW J P, WANG Y. Accurate and simple analytic representation of the electron-gas correlation energy[J]. Phys Rev B, 1992, 45(23): 13244. DOI:10.1103/physrevb.45.13244.
[33] MONKHORST H J, PACK J D. Special points for Brillouin-zone integrations[J]. Phys Rev B, 1976, 13(12): 5188. DOI:10.1103/physrevb.13.5188.
[34] PACK J D, MONKHORST H J. “Special points for Brillouin-zone integrations”: a reply[J]. Phys Rev B, 1977, 16(4): 1748. DOI:10.1103/physrevb.16.1748.
[35] 黄昆,韩汝琦. 固体物理学[M]. 北京: 高等教育出版社,1988.
[36] TU N T, HAI P N, ANH L D, et al.(Ga, Fe)Sb: a p-type ferromagnetic semiconductor[J]. Appl Phys Lett, 2014, 105(13): 132402. DOI:10.1063/1.4896539.
[37] TU N T, HAI P N, ANH L D, et al. High-temperature ferromagnetism in heavily Fe-doped ferromagnetic semiconductor(Ga, Fe)Sb[J]. Appl Phys Lett, 2016, 108(19): 192401. DOI:10.1063/1.4948692.
[38] SEÑA N, DUSSAN A, MESA F, et al. Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: a DFT study[J]. J Appl Phys, 2016, 120(5): 051704. DOI:10.1063/1.4958946. (