Magneto-electronic property and strain regulation for non-metal atom doped armchair arsenene nanotubes

Han Jia-Ning; Huang Jun-Ming; Cao Sheng-Guo; Li Zhan-Hai; Zhang Zhen-Hua

doi:10.7498/aps.72.20230644

Abstract

For the development of high performance magnetic devices, inducing magnetism in non-magnetic materials and flexibly regulating their magneto-electronic properties are very important. According to the density functional theory (DFT), we systematically study the structural stability, magneto-electronic properties, carrier mobility and strain effect for each of armchair arsenene nanotubes doped with non-metallic atoms X (X = B, N, P, Si, Se, Te). The calculated binding energy and formation energy confirm that the geometric stability of AsANT-X is high. With non-metal doping, each of AsANT-X (X = B, N, P) acts as a non-magnetic semiconductor, while each of AsANT-X (X = Si, Se, Te) behaves as a bipolar magnetic semiconductor, caused by the unpaired electrons occurring between X and As. Furthermore, by doping, the carrier mobility of AsANT-X can be flexibly moved to a wide region, and the carrier polarity and spin polarity in mobility can be observed as well. Especially, AsANT-Si can realize a transition among bipolar magnetic semiconductor, half-semiconductor, magnetic metal, and non-magnetic metal by applying strain, which is useful for designing a mechanical switch to control spin-polarized transport that can reversibly work between magnetism and demagnetism only by applying strain. This study provides a new way for the application of arsenene.

Keywords:

Authors and contacts

Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering, Changsha University of Science and Technology, Changsha 410114, China

Corresponding author: Han Jia-Ning, HanJN@stu.csust.edu.cn ; Zhang Zhen-Hua, zhzhang@csust.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61771076) and the Innovation Foundation for Postgraduate of Hunan Province, China (Grant No. CX20200820).

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References

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Cited By

图 1 β-As的几何结构　(a) 2D砷烯的主视图和边视图; (b)本征单壁扶手椅型砷烯纳米管结构的顶视图和边视图; (c)本征砷纳米管的能带结构; (d)非金属原子 (B, N, P, Si, Se, Te) 取代性掺杂后单壁扶手椅型砷烯纳米管的顶视图和边视图和掺杂部分的局部放大图. As₁, As₂和As₃为与杂质原子相连的3个内层As原子, d₁, d₂和d₃为杂质原子和As₁, As₂, As₃相连的键长

Figure 1. Geometry structure of β-As: (a) Top and side views of 2D bucked arsenene; (b) top and side views of an arsenic armchair nanotube; (c) band structure of an intrinsic arsenic armchair nanotube; (d) top, side views of hybridized arsenene armchair nanotube substitutionally doped with non-metallic atoms (B, N, P, Si, Se, Te) in outermost atom layer and partial enlarged details. As₁, As₂ and As₃ are three inner-layer arsenene atoms bonded to non-metallic atom, and d₁, d₂ and d₃ are the bonds length between non-metallic atom and As₁, As₂, As_3, respectively.

DownLoad: Full-Size Img PowerPoint

图 2 500 K/8 ps下, 淬火前后纳米管结构图(其中每个超胞由2个原胞组成)　(a) AsANT-B; (b) AsANT-P; (c) AsANT-Si; (d) AsANT-Te

Figure 2. Structure comparison of nanotube after and before annealing by 500 K with 8 ps (Among them, each supercell consists of two units): (a) AsANT-B; (b) AsANT-P; (c) AsANT-Si; (d) AsANT-Te.

DownLoad: Full-Size Img PowerPoint

图 3 等值面为0.02 eV/Å³时, 纳米管在FM状态下计算的自旋极化密度(磁空间分布)　(a) AsANT-B; (b) AsANT-N; (c) AsANT-P; (d) AsANT-Si; (e) AsANT-Se; (f) AsANT-Te

Figure 3. Calculated spin polarized density (magnetic spatial distribution) for nanotube in FM state, where the isosurface is set to 0.02 eV/Å³: (a) AsANT-B; (b) AsANT-N; (c) AsANT-P; (d) AsANT-Si; (e) AsANT-Se; (f) AsANT-Te.

DownLoad: Full-Size Img PowerPoint

图 4 纳米管的能带、态密度及投影态密度图, 其中投影态密度投影在杂质原子上　(a) AsANT-B; (b) AsANT-N; (c) AsANT-P; (d) AsANT-Si; (e) AsANT-Se; (f) AsANT-Te

Figure 4. Band structure and the DOS/PDOS for nanotube, and the orbital PDOS is projected on the impurity atom: (a) AsANT-B; (b) AsANT-N; (c) AsANT-P; (d) AsANT-Si; (e) AsANT-Se; (f) AsANT-Te.

DownLoad: Full-Size Img PowerPoint

图 5 AsANTs-X沿输运方向电子和空穴的特性　(a)有效质量m*; (b)形变势常数|E₁|; (c)拉伸模量C; (d)载流子迁移率 μ

Figure 5. Peculiarity for electron and hole along the transport direction for AsANTs-X: (a) Effective mass m*; (b) deformation potential constant |E₁|; (c) stretching modulus C; (d) carrier mobility μ.

DownLoad: Full-Size Img PowerPoint

图 6 应变调控效应　(a) 对AsANT-Si施加应力示意图; (b)—(d) 铁磁态下AsANT-Si的能带结构(b), 应变能和磁化能(c), 磁矩与应变(d)的关系

Figure 6. Strain tuning effects: (a) Schematic for AsANT-Si applied by stretching strain; (b)–(d) band structures (b), strain energy and magnetic energy (c), and magnetic moment versus strain (d) for AsANT-Si in the FM state.

DownLoad: Full-Size Img PowerPoint

图 7 铁磁态下AsANT-Si不同因素随应变的变化, 其中θ₁, θ₂, θ₃分别为d₁与d₂, d₂与d₃, d₁与d₃之间的夹角, 等值面设置为 0.02 eV/Å³　(a) 电荷转移; (b) 键长变化; (c) 键角变化; (d) 自旋极化电荷密度(磁空间分布)

Figure 7. Changes of AsANT-Si factors with strain in ferromagnetic state, where θ₁, θ₂, θ₃ are the angles between d₁ and d₂, d₂ and d₃, and d₁ and d₃, respectively, and the isosurface is set to 0.02 eV/Å³: (a) Charge transfer; (b) bond length; (c) change of bond angles; (d) spin polarized density (magnetic spatial distribution).

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表 1 AsANT-X的结合能E_b, 形成能E_f, 键长d₁, d₂和d₃及磁相. BMSC和NMS分别表示双极化磁性、无磁半导体

Table 1. Binding energy E_b, formation energy E_f, and bond lengths d₁, d₂ and d₃, and magnetic phases of AsANT-X. BMSC and NMS indicate bipolar magnetic semiconductor and non-magnetic semiconductor, respectively.

结构	E_b/(eV/原子)	E_f/(eV/原子)	d₁, d₂, d₃/Å	类型
AsANT-B	–5.248	–0.004	2.055, 2.046, 2.055	NMS
AsANT-N	–5.279	–0.035	2.043, 2.043, 2.043	NMS
AsANT-P	–5.256	–0.012	2.421, 2.419, 2.422	NMS
AsANT-Si	–5.210	0.032	2.413, 2.424, 2.412	BMSC
AsANT-Se	–5.167	0.075	2.785, 2.503, 2.784	BMSC
AsANT-Te	–5.170	0.074	2.857, 2.638, 2.855	BMSC

DownLoad: CSV

表 2 AsANT-X (X = Si, Se和Te)的磁矩M, 磁化能E_M, 磁交换能E_ex及磁相

Table 2. Magnetic moment M, the magnetized energy E_M, the magnetic exchange energy E_ex and the magnetic phase for AsANT-X (X = Si, Se and Te).

Structure		AsANT-Si	AsANT-Se	AsANT-Te
M/μ_B	X	0.502	0.368	0.310
	As₁	0.108	0.177	0.128
	As₂	0.104	–0.006	0.003
	As₃	0.108	0.174	0.126
	Total	1.000	0.994	0.777
E_M/meV		51.48	56.40	1.93
E_ex/meV		20.92	56.40	1.89
磁相		BMSC	BMSC	BMSC

DownLoad: CSV

[1]	Han L, Neal A T, Zhen Z, Zhe L, Xu X, David T, Ye P D 2014 ACS Nano 8 4033 Google Scholar
[2]	Zhang S, Yan Z, Li Y, Chen Z, Zeng H 2015 Angew. Chem. Int. Ed. Engl. 127 3155 Google Scholar
[3]	Kamal C, Ezawa M 2015 Phys. Rev. B 91 085423 Google Scholar
[4]	Kecik D, Durgun E, Ciraci S 2016 Phys. Rev. B 94 205410 Google Scholar
[5]	Zhang S L, Xie M Q, Li F Y, Yan Z, Li Y F, Kan E, Liu W, Chen Z F, Zeng H B 2016 Angew. Chem. Int. Ed. 55 1666 Google Scholar
[6]	Zhu Z, Guan J, Tomanek D 2015 Phys. Rev. B 91 161404 Google Scholar
[7]	Tsai H S, Wang S W, Hsiao C H, Chen C W, Ouyang H, Chueh Y L, Kuo H C, Liang J H 2016 Chem. Mater. 28 425 Google Scholar
[8]	Gusmao R, Sofer Z, Bousa D, Pumera M 2017 Angew. Chem. Int. Ed. Engl. 56 14417 Google Scholar
[9]	Qi M, Dai S, Wu P 2020 J. Phys. Condens. Mat. 32 085802 Google Scholar
[10]	Bai M, Zhang W X, He C 2017 J. Solid State Chem. 251 1 Google Scholar
[11]	Du J, Xia C, An Y, Wang T, Jia Y 2016 J. Mater. Sci. 51 9504 Google Scholar
[12]	Sun M L, Wang S K, Du Y H, Yu J, Tang W C 2016 Appl. Surf. Sci. 389 594 Google Scholar
[13]	Liu M, Chen Q, Huang Y, Cao C, He Y 2016 Superlattices Microstruct. 100 131 Google Scholar
[14]	Han J N, Zhang Z H, Fan Z, Zhou R 2020 Nanotechnology 31 315206 Google Scholar
[15]	Liu M Y, Chen Q Y, Huang Y, Li Z Y, Cao C, He Y 2018 Nanotechnology 29 095203 Google Scholar
[16]	Li G, Zhao Y, Zeng S, Ni J 2016 Appl. Surf. Sci. 390 60 Google Scholar
[17]	Li Z J, Xu W, Yu Y Q, Du H Y, Zhen K, Wang J, Luo L B, Qiu H L, Yang X B 2016 J. Mater. Chem. C 4 362 Google Scholar
[18]	Ersan F, Aktűrk E, Ciraci S 2016 J. Phys. Chem. C 120 14345 Google Scholar
[19]	Iordanidou K, Kioseoglou J, Afanas’ev V V 2017 Phys. Chem. Chem. Phys. 19 9862 Google Scholar
[20]	Sun X T, Liu Y X, Song Z G, Wang X, Cheng Y 2017 J. Mater. Chem. C 5 4159 Google Scholar
[21]	Song Y, Li D, Mi W B, Wang X C, Cheng Y C 2016 J. Phys. Chem. C 120 5613 Google Scholar
[22]	Xia C X, Xue B, Wang T X, Peng Y T, Jia Y 2015 Appl. Phys. Lett. 107 193107 Google Scholar
[23]	Lee Y, Bae S, Jang H, Jang S, Zhu S E, Sim S H, Song Y I, Hong B H, Ahn J H 2010 Nano Lett. 10 490 Google Scholar
[24]	Bae S K, Kim H K, Lee Y B, Xu F, Iijima S 2010 Nat. Nanotechnol. 5 574 Google Scholar
[25]	Saito R, Dresselhaus G, Dresselhaus M S 1999 Sci. World. J. 54 832 Google Scholar
[26]	Rubio A, Corkill J L, Cohen M L 1994 Phys. Rev. B 49 5081 Google Scholar
[27]	Blase X, Rubio A, Louie S G, Cohen M L 1995 Phys. Rev. B 51 6868 Google Scholar
[28]	Yu S, Zhu H, Eshun K, Arab A, Badwan A, Li Q A 2015 J. Appl. Phys. 118 164306 Google Scholar
[29]	Kuang W, Hu R, Fan Z Q, Zhang Z H 2019 Nanotechnology 30 145201 Google Scholar
[30]	Santos E J G, Sánchez-Portal D, Ayuela A 2010 Phys. Rev. B 81 125433 Google Scholar
[31]	Han J N, He X, Fan Z Q, Zhang Z H 2019 Phys. Chem. Chem. Phys. 21 1830 Google Scholar
[32]	Wang D, Zhang Z H, Deng X Q, Fan Z Q, Tang G P 2016 Carbon 98 204 Google Scholar
[33]	Fan Z Q, Zhang Z H, Ming Q, Zhang Z H 2012 Comp. Mater. Sci. 53 294 Google Scholar
[34]	Zhang H, Zhou W, Yang Z, Zhang Z H 2017 Mater. Res. Express 4 126301 Google Scholar
[35]	Liu J, Zhang Z H, Deng X Q, Zhang Z H 2015 Org. Electron. 18 135 Google Scholar
[36]	Bardeen J, Shockley W 1950 Phys. Rev. 80 72 Google Scholar
[37]	Zhang Z H, Guo C, Kwong D J, Li J, Deng X, Fan Z Q 2013 Adv. Funct. Mater. 23 2765 Google Scholar
[38]	Pan J B, Zhang Z H, Deng X Q, Qiu M, Guo C 2011 Appl. Phys. Lett. 98 013503 Google Scholar
[39]	Zhang Z H, Deng X Q, Tan X Q, Qiu M, Pan J B 2010 Appl. Phys. Lett. 97 183105 Google Scholar
[40]	Gao Y, Cheng Z, Wen M, Zhang X, Wu F, Dong H, Zhang G 2021 Nanotechnology 32 245702 Google Scholar
[41]	Wang D, Chen, L, Shi C, Wang X, Cui G, Zhang P, Chen Y 2016 Sci. Rep. 6 28487 Google Scholar
[42]	Rodríguez-Manzo J A, Cretu O, Banhart F 2010 ACS Nano 4 3422 Google Scholar
[43]	He Z, He K, Robertson A W, Kirkland A I, Kim D, Ihm J, Yoon E, Lee G D, Warner J H 2014 Nano Lett. 14 3766 Google Scholar
[44]	Kunstmann J, Özdoğan C, Quandt A, Fehske H 2011 Phys. Rev. B 83 045414 Google Scholar
[45]	Li X, Wu X, Yang J 2014 J. Am. Chem. Soc. 136 5664 Google Scholar
[46]	Yagi Y, Briere T M, Sluiter M H F, Kumar V, Farajian A A, Kawazoe Y 2004 Phys. Rev. B 69 075414 Google Scholar
[47]	Beleznay F B, Bogár F, Ladik J 2003 J Chem. Phys. 119 5690 Google Scholar
[48]	Cai Y, Zhang G, Zhang Y W 2014 J. Am. Chem. Soc. 136 6269 Google Scholar
[49]	Zhang X, Zhao X D, Wu D H, Jing Y, Zhou Z 2015 Nanoscale 7 16020 Google Scholar
[50]	Hu R, Li Y H, Zhang Z H, Fan Z Q, Sun L 2019 J. Mater. Chem. C 7 7745 Google Scholar

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Vol. 72, Issue 19 - 2023-10-05

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