磷烯-硼碳二磷异质结电子输运性质的掺杂调控

doi:10.13438/j.cnki.jdzk.2021.04.007

吉首大学学报（自然科学版） ›› 2021, Vol. 42 ›› Issue (4): 31-37.DOI: 10.13438/j.cnki.jdzk.2021.04.007

磷烯-硼碳二磷异质结电子输运性质的掺杂调控

吴丹，廖文虎，林丽娥，罗淑珍，程小丽

（吉首大学物理与机电工程学院，湖南吉首 416000）

出版日期:2021-07-25 发布日期:2021-11-17
通讯作者: 廖文虎(1978—),男,湖北宜昌人,吉首大学物理与机电工程学院教授,硕士生导师,主要从事介观纳米体系量子输运及其调控研究.
作者简介:吴丹(1992—),女,贵州毕节人,吉首大学物理与机电工程学院物理学硕士研究生,主要从事低维半导体器件与物理研究
基金资助:
国家自然科学基金资助项目(11664010,11264013);湖南省自然科学基金资助项目(2017JJ2217,12JJ4003);湖南省教育厅重点项目(18A293);吉首大学研究生科研项目(JDY19039,JDY20031)

Doping Manipulationon the Electron Transport Properties of the Phosphorene-Boron Carbon Diphosphorus Heterojunction

WU Dan, LIAO Wenhu, LIN Lie, LUO Shuzhen, CHENG Xiaoli

(College of Physics, Mechanical and Electrical Engineering, Jishou University, Jishou 416000, Hunan China)

Online:2021-07-25 Published:2021-11-17

摘要/Abstract

摘要：利用密度泛函理论与非平衡格林函数相结合的第一性原理计算方法，研究了有限偏压下扶手椅边缘和锯齿边缘磷烯-硼碳二磷（P-BC2P）范德瓦尔斯异质结的电子输运性质，以及N型电子/P型空穴掺杂对2种边缘形貌异质结电子输运性质的影响.研究结果表明：(1)有限偏压下，2种边缘形貌P-BC2P范德瓦尔斯异质结均呈现非线性变化和负微分电阻效应.扶手椅边缘P-BC2P异质结的电流增长快于扶手椅边缘磷烯纳米带，锯齿边缘P-BC2P异质结的电流增长慢于锯齿边缘磷烯纳米带.(2)掺杂浓度0.001~0.01 e/atom范围内，N型电子/P型空穴掺杂能有效调控P-BC2P异质结的电导.相比未掺杂，扶手椅边缘P-BC2P异质结的电导在P型空穴掺杂时最多增加和最多减少均为20%，在N型电子掺杂时最多减少46.7%；锯齿边缘P-BC2P异质结的电导在P型空穴掺杂时最多增加196%，在N型电子掺杂时最多增加164%.

关键词： 磷烯-硼碳二磷异质结, 电子输运性质, 第一性原理, 电子掺杂, 空穴掺杂

Abstract: Using the first-principles calculation method combining density functional theory and non-equilibrium Green's function, the electron transport properties of the armchair edge and the zigzag P-BC2P van der Waals heterojunction under finite bias are studied, and the influence of N-type electrons and P-type holes doping on the electron transport properties of the two edge types of heterojunctions. The research results show that: (1) Under the finite bias voltage, the two edge types P-BC2P van der Waals heterojunctions both exhibit nonlinear changes and negative differential resistance effects. The current growth of the P-BC2P heterojunction at the edge of the armchair is faster than that of the phosphorene nanoribbons, but the current growth of the P-BC2P heterojunction at the zigzag edge is slower than that of the phosphorene nanoribbons. (2) In the doping concentration range of 0.001~0.01 e/atom, N-type electrons/P-type holes doping can effectively control the conductance of P-BC2P heterojunction. Compared with the undoped, the conductance of the P-BC2P heterojunction at the edge of the armchair increases and decreases by up to 20% when doped with P-type holes, and decreases by up to 46.7% when doped with N-type electrons. The conductance of the zigzag edge P-BC2P heterojunction increases up to 196% when doped with P-type holes, and increases up to 164% when doped with N-type electrons.

Key words: P-BC2P heterojunction, electron transport properties, first principles, electrons doping, holesdoping

吴丹, 廖文虎, 林丽娥, 罗淑珍, 程小丽. 磷烯-硼碳二磷异质结电子输运性质的掺杂调控[J]. 吉首大学学报（自然科学版）, 2021, 42(4): 31-37.

WU Dan, LIAO Wenhu, LIN Lie, LUO Shuzhen, CHENG Xiaoli. Doping Manipulationon the Electron Transport Properties of the Phosphorene-Boron Carbon Diphosphorus Heterojunction[J]. Journal of Jishou University(Natural Sciences Edition), 2021, 42(4): 31-37.

参考文献

[1] LI Likai, YU Yijun, YE Guojun, et al. Black Phosphorus Field-Effect Transistors[J]. Nature Nanotechnology, 2014, 9(5): 372-377.
[2] LIU Han, NEAL ADAM T, ZHU Zhen, et al. Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility[J]. ACS Nano, 2014, 8(4): 4033-4041.
[3] CHURCHILL HUGH O H, JARILLO-HERRERO PABLO. Phosphorus Joins the Family[J]. Nature Nanotechnology, 2014, 9(5): 330-331.
[4] RODIN A S, CARVALHO A, CASTRO NETO A H. Strain-Induced Gap Modification in Black Phosphorus[J]. Physical Review Letters, 2014, 112(17): 176801.
[5] GUAN Jie, ZHU Zhen, TOMNEK DAVID. Phase Coexistence and Metal-Insulator Transition in Few-Layer Phosphorene: A Computational Study[J]. Physical Review Letters, 2014, 113(4): 046804.
[6] LING Xi, WANG Han, HUANG Shengxi, et al. The Renaissanceof Black Phosphorus[J]. Proceedings of the National Academy of Sciences, 2015, 112(15): 4523-4530.
[7] LAM KAI-TAK, DONG Zhipeng, GUO Jing. Performance Limits Projection of Black Phosphorous Field-Effect Transistors[J]. IEEE Electron Device Letters, 2014, 35(9): 963-965.
[8] BUSCEMA MICHELE, GROENENDIJK DIRKJ, BLANTERSOFYA I, et al. Fast and Broadband Photoresponse of Few-Layer Black Phosphorus Field-Effect Transistors[J]. Nano Letters, 2014, 14(6): 3347-3352.
[9] ENGEL MICCHAEL, STEINER MATHIAS, AVOURIS PHAEDON. Black Phosphorus Photodetector for Multispectral, High-Resolution Imaging[J]. Nano Letters, 2014, 14(11): 6414-6417.
[10] GIOVANNETTI GIANLUCA, KHOMYAKOV PETR A, BROCKS GEERT, et al. Substrate-Induced Band Gap in Graphene on Hexagonal Boron Nitride: Ab Initio Density Functional Calculations[J]. Physical Review B, 2007, 76(7): 073103.
[11] BEHERA SUSHANT KUMAR, DEB PRITAM. Controlling the Bandgap in Graphene/h-BN Heterostructures to Realize Electron Mobility forHigh Performing FETs[J]. RSC Advances, 2017, 7(50): 31393-31400.
[12] ROY TANIA, TOSUN MAHMUT, CAO Xi, et al. Dual-Gated MoS2/WSe2 van der Waals Tunnel Diodes and Transistors[J]. ACS Nano, 2015, 9(2): 2071-2079.
[13] AMIN B, SINGH N, SCHWINGENSCHLGL U. Heterostructures of Transition Metal Dichalcogenides[J]. Physical Review B, 2015, 92(7): 075439.
[14] KAUR SUMANDEEP, KUMAR ASHOK, SRIVASTAVA SUNITA, et al. Van der Waals Heterostructures Based on Allotropes of Phosphorene and MoSe2[J]. Physical Chemistry Chemical Physics, 2017, 19(33): 22023-22032.
[15] DENG Yexin, LUO Zhe, CONRAD NATHAN J, et al. Black Phosphorus-Monolayer MoS2 van der Waals Heterojunction p-n Diode[J]. American Chemical Society, 2014, 8(8): 8292-8299.
[16] PADILHA J E, FAZZIO A, DASILVAANTNIO J R. van der Waals Heterostructure of Phosphorene and Graphene: Tuning the Schottky Barrier and Doping by Electrostatic Gating[J]. Physical Review Letters, 2015, 114(6): 066803.
[17] AHMET AVSAR, IVAN J VERA-MARUN, TAN Junyou, et al. Air-Stable Transport in Graphene-Contacted, Fully Encapsulated Ultrathin Black Phosphorus-Based Field-Effect Transistors[J]. ACS Nano, 2015, 9(4): 4138-4145.
[18] BUSCEMA MICHELE, GROENENDIJK DIRK J, STEELE GARY A, et al. Photovoltaic Effect in Few-Layer Black Phosphorus PN Junctions Defined by Local Electrostatic Gating[J]. Nature Communications, 2014, 5(1):1-6.
[19] FU Xi, GUO Jiyuan, LI Liming, et al. Structural and Electronic Properties of Predicting Two-Dimensional BC2P and BC3P3 Monolayers by the Global Optimization Method[J]. Chemical Physics Letters, 2019, 726: 69-76.
[20] POROD W, FERRY D K. Modification of the Virtual-Crystal Approximation for Ternary III-V Compounds[J]. Physical Review B, 1983, 27(4): 2587-2589.
[21] RAMER NICHOLAS J, RAPPE ANDREW M. Virtual-Crystal Approximation That Works: Locating a Compositional Phase Boundary in Pb(Zr1−xTix)O3[J]. Physical Review B, 2000, 62(2): R743-R746.
[22] LEE SEONG JEA, KWON TAE SONG, NAHM KYUN, et al. Band Structure of Ternary Compound Semiconductors Beyond the Virtual Crystal Approximation[J]. Journal of Physics: Condensed Matter, 1990, 2(14): 3253-3527.
[23] TAYLOR JEREMY, GUO Hong, WANG Jian. Ab Initio Modeling of Quantum Transport Properties of Molecular Electronic Devices[J]. Physical Review B, 2001, 63(24): 245407.
[24] KE Youqi, XIA Ke, GUO Hong. Disorder Scattering in Magnetic Tunnel Junctions: Theory of Nonequilibrium Vertex Correction[J]. Physical Review Letters, 2008, 100(16): 166805.

磷烯-硼碳二磷异质结电子输运性质的掺杂调控

Doping Manipulationon the Electron Transport Properties of the Phosphorene-Boron Carbon Diphosphorus Heterojunction

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