翘曲度对锗烯的电子结构及光学性质的影响

人工晶体学报 ›› 2022, Vol. 51 ›› Issue (4): 652-659.

翘曲度对锗烯的电子结构及光学性质的影响

熊启杭^1,2, 岑伟富², 吕林³, 杨吟野^2,3

1.贵州民族大学化学工程学院,贵阳 550025;
2.贵州民族大学材料科学与工程学院,贵阳 550025;
3.贵州民族大学新能源与纳米材料重点实验室,贵阳 550025

收稿日期:2022-01-17 出版日期:2022-04-15 发布日期:2022-05-16
通讯作者: 岑伟富,高级实验师。E-mail:cenweifu1988@sina.cn
作者简介:熊启杭(1997—),男,贵州省人,硕士研究生。E-mail:1587746878@qq.com
基金资助:
贵州省科学技术厅基础研究项目(黔科合基础[2020]1Y205,[2020]1Y200);贵州省教育厅青年科技人才成长项目(黔教合KY字[2021]103);贵州民族大学自然科学基金(GZMU[2019]QN05);贵州民族大学校级教改项目

Effect of Warpage on Electronic Structure and Optical Properties of Germanene

XIONG Qihang^1,2, CEN Weifu², LYU Lin³, YANG Yinye^2,3

1. College of Chemical Engineering, Guizhou Minzu University, Guiyang 550025, China;
2. School of Materials Science and Engineering, Guizhou Minzu University, Guiyang 550025, China;
3. Key Laboratory of New Energy and Nanomaterials, Guizhou Minzu University, Guiyang 550025, China

Received:2022-01-17 Online:2022-04-15 Published:2022-05-16

摘要/Abstract

摘要： 本文采用基于密度泛函理论的第一性原理方法研究不同翘曲度下锗烯的电子结构及光学性质,分析翘曲度对电子结构及光学性质的影响。采用六种不同的近似方法对锗烯的几何结构进行优化,得到最稳定的结构体系,在此基础上选取不同的翘曲度,并对翘曲度的稳定性进行论证得到三种较稳定的翘曲结构。通过翘曲度的调节打开锗烯的带隙,并且通过调节翘曲度实现锗烯带隙在间接带隙和直接带隙之间的转化,通过分析态密度解释了能带结构的调控机制,以及翘曲度对锗烯光学性质的影响。研究表明翘曲度能够有效地调控锗烯的电子结构和光学性质,提高光电子利用效率。

关键词: 锗烯, 翘曲度, 电子结构, 光学性质, 第一性原理, 带隙

Abstract: In this paper, the first-principles method based on density functional theory was used to study the electronic structure and optical properties of germanene at different warpage, and the influence of warpage on electronic structure and optical properties was analyzed. Six different approximation methods were used to optimize the geometric structure of germanene, and the most stable structure system was obtained. On this basis, different warping structures were selected, and the stability of warping degree was demonstrated, and three stable warping structures were obtained. The band gap of germanene is opened by adjusting the warping degree, and the conversion between indirect band gap and direct band gap is realized by adjusting the warpage. The regulation mechanism of band structure and the effect of warpage on the optical properties of germanene are explained by analyzing the density of states. The results show that the warpage can effectively regulate the electronic structure and optical properties of germanene, and improve the photoelectron utilization efficiency.

Key words: germanene, warpage, electronic structure, optical property, first-principle, band gap

中图分类号:

O469

熊启杭, 岑伟富, 吕林, 杨吟野. 翘曲度对锗烯的电子结构及光学性质的影响[J]. 人工晶体学报, 2022, 51(4): 652-659.

XIONG Qihang, CEN Weifu, LYU Lin, YANG Yinye. Effect of Warpage on Electronic Structure and Optical Properties of Germanene[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(4): 652-659.

参考文献

[1] XIA W S, DAI L P, YU P, et al. Recent progress in van der Waals heterojunctions[J]. Nanoscale, 2017, 9(13): 4324-4365.
[2] FURCHI M M, HÖLLER F, DOBUSCH L, et al. Device physics of van der Waals heterojunction solar cells[J]. Npj 2D Materials and Applications, 2018, 2: 3.
[3] KARA A, ENRIQUEZ H, SEITSONEN A P, et al. A review on silicene: new candidate for electronics[J]. Surface Science Reports, 2012, 67(1): 1-18.
[4] CAHANGIROV S, TOPSAKAL M, AKTÜRK E, et al. Two- and one-dimensional honeycomb structures of silicon and germanium[J]. Physical Review Letters, 2009, 102(23): 236804.
[5] YUHARA J, FUJII Y, NISHINO K, et al. Formation of planar stanene epitaxially grown on Ag(111)[C]//APS March Meeting 2018. American Physical Society, 2018.
[6] PADILHA J E, PONTES R B. Free-standing bilayer silicene: the effect of stacking order on the structural, electronic, and transport properties[J]. The Journal of Physical Chemistry C, 2015, 119(7): 3818-3825.
[7] CHOWDHURY S, JANA D. A theoretical review on electronic, magnetic and optical properties of silicene[J]. Reports on Progress in Physics Physical Society (Great Britain), 2016, 79(12): 126501.
[8] LEBÈGUE S, ERIKSSON O. Electronic structure of two-dimensional crystals from ab initio theory[J]. Physical Review B, 2009, 79(11): 115409.
[9] LIU C C, FENG W X, YAO Y G. Quantum spin Hall effect in silicene and two-dimensional germanium[J]. Physical Review Letters, 2011, 107(7): 076802.
[10] KALONI T P. Tuning the structural, electronic, and magnetic properties of germanene by the adsorption of 3d transition metal atoms[J]. The Journal of Physical Chemistry C, 2014, 118(43): 25200-25208.
[11] JIANG Z, ZHANG Y, TAN Y W, et al. Quantum Hall effect in graphene[J]. Solid State Communications, 2007, 143(1/2): 14-19.
[12] JOBST J, WALDMANN D, SPECK F, et al. Quantum oscillations and quantum Hall effect in epitaxial graphene[J]. Physical Review B, 2010, 81(19): 195434.
[13] ZHANG Y, TAN Y W, STORMER H L, et al. Experimental observation of the quantum Hall effect and Berry's phase in graphene[J]. Nature, 2005, 438(7065): 201-204.
[14] DÁVILA M E, XIAN L, CAHANGIROV S, et al. Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene[J]. New Journal of Physics, 2014, 16(9): 095002.
[15] DERIVAZ M, DENTEL D, STEPHAN R, et al. Continuous germanene layer on Al(111)[J]. Nano Letters, 2015, 15(4): 2510-2516.
[16] QIN Z H, PAN J B, LU S Z, et al. Direct evidence of Dirac signature in bilayer germanene Islands on Cu(111)[J]. Advanced Materials, 2017, 29(13): 1606046.
[17] LI L F, LU S Z, PAN J B, et al. Buckled germanene formation on Pt(111)[J]. Advanced Materials, 2014, 26(28): 4820-4824.
[18] GOU J, ZHONG Q, SHENG S X, et al. Strained monolayer germanene with 1×1 lattice on Sb(111)[J]. 2D Materials, 2016, 3(4): 045005.
[19] CAHANGIROV S, TOPSAKAL M, CIRACI S. Armchair nanoribbons of silicon and germanium honeycomb structures[J]. Physical Review B, 2010, 81(19): 195120.
[20] PANG Q, ZHANG Y, ZHANG J M, et al. Electronic and magnetic properties of pristine and chemically functionalized germanene nanoribbons[J]. Nanoscale, 2011, 3(10): 4330-4338.
[21] MAKAREMI M, MORTAZAVI B, SINGH C V. Adsorption of metallic, metalloidic, and nonmetallic adatoms on two-dimensional C₃N[J]. The Journal of Physical Chemistry C, 2017, 121(34): 18575-18583.
[22] CHAN K T, NEATON J B, COHEN M L. First-principles study of metal adatom adsorption on graphene[J]. Physical Review B, 2008, 77(23): 235430.
[23] WANG H T, WANG Q X, CHENG Y C, et al. Doping monolayer graphene with single atom substitutions[J]. Nano Letters, 2012, 12(1): 141-144.
[24] YUE Q, CHANG S L, QIN S Q, et al. Functionalization of monolayer MoS₂ by substitutional doping: a first-principles study[J]. Physics Letters A, 2013, 377(19/20): 1362-1367.
[25] HOAT D M, NASERI M, HIEU N N, et al. Half-metallicity and magnetism in BAs monolayer induced by anchoring 3d transition metals (TM=V, Cr and Mn)[J]. Superlattices and Microstructures, 2020, 139: 106399.
[26] CHEN X P, SUN X, JIANG J K, et al. Electrical and optical properties of germanene on single-layer BeO substrate[J]. The Journal of Physical Chemistry C, 2016, 120(36): 20350-20356.
[27] ZHUANG J C, LIU C, ZHOU Z Y, et al. Dirac signature in germanene on semiconducting substrate[J]. Advanced Science, 2018, 5(7): 1800207.
[28] KUMAR V, SANTOSH R, SINHA A, et al. The structural, electronic, and optical properties of hydrofluorinated germanene (GeH_1-xF_x): a first-principles study[J]. Journal of Molecular Modeling, 2021, 27(5): 1-10.
[29] CHEGEL R, BEHZAD S. Tunable Electronic, optical, and thermal properties of two- dimensional germanene via an external electric field[J]. Scientific Reports, 2020, 10: 704.
[30] DHAR N, JANA D. Effect of beryllium doping and vacancy in band structure, magnetic and optical properties of free standing germanene[J]. Current Applied Physics, 2017, 17(12): 1589-1600.
[31] YE H Y, HU F F, TANG H Y, et al. Germanene on single-layer ZnSe substrate: novel electronic and optical properties[J]. Physical Chemistry Chemical Physics, 2018, 20(23): 16067-16076.
[32] 秦志辉.类石墨烯锗烯研究进展[J].物理学报,2017,66(21):17-24.
QIN Z H. Recent progress of graphene-like germanene[J]. Acta Physica Sinica, 2017, 66(21): 17-24(in Chinese).
[33] SEGALL M D, LINDAN P J D, PROBERT M J, et al. First-principles simulation: ideas, illustrations and the CASTEP code[J]. Journal of Physics: Condensed Matter, 2002, 14(11): 2717-2744.
[34] FISCHER T H, ALMLOF J. General methods for geometry and wave function optimization[J]. The Journal of Physical Chemistry, 1992, 96(24): 9768-9774.