Density functional theory study on influence of tensile deformation and electric field on electrical properties of Si atom adsorbed on black phosphorene

Wei Lin; Liu Gui-Li; Wang Jia-Xin; Mu Guang-Yao; Zhang Guo-Ying

doi:10.7498/aps.70.20210812

Abstract

In this paper, a model of Si atom adsorbed on black phosphorene with a coverage of 2.778% is constructed and the electronic properties of the model are calculated based on density functional theory. Moreover, the electronic properties are regulated by stress and electric field. Under the coverage of the current research, the results show that the adsorption of Si atoms results in the destruction of the black phosphorene’s geometric symmetry, which intensifies the charge transfer in the system and completes the orbital re-hybrid. The band gap of black phosphorene thus disappears and the transition from semiconductor to quasi metal is completed. The stable adsorption is at the H site in the middle of the P atomic ring. Both tensile field and electric field reduce the stability of the system. Owing to the tensile deformation, the band gap is opened by the structure of Si atom adsorbed on black phosphorene. And since the band gap is proportional to the deformation variable, it can be regulated and controlled. Under the combined action of electric field and tensile, the introduction of the electric field leads the band gap of Si adsorbed on black phosphorene system to be narrowed and the transition from the direct band gap to an indirect one to be completed. The band gap still goes up in proportion to the increase of deformation. The band gap of Si atom adsorbed on black phosphorene system is more adjustable than that of the Si atom that is not adsorbed on black phosphorene system, and the stable adjustment of the band gap is more likely to be realized.

Keywords:

Authors and contacts

1.
College of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang 110870, China
2.
College of Physics, Shenyang Normal University, Shenyang 110034, China

Corresponding author: Liu Gui-Li, garylll@sina.com

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 51371049), the Natural Science Foundation of Liaoning Province, China (Grant No. 20102173), and the Liaoning Provincial Department of Education Planned Project of China (Grant No. LZGD2019003).

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References

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Cited By

图 1 本征黑磷烯模型　(a)黑磷烯的主视图、俯视图、侧视图; (b)黑磷烯结构示意图

Figure 1. Intrinsic black phosphorene model: (a) Front view, top view, and side view of black phosphorene; (b) schematic diagram of the structure of black phosphorene.

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图 2 黑磷烯能带结构和DOS

Figure 2. Band structure and DOS of black phosphorene.

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图 3 黑磷烯吸附Si原子模型　(a)主视图; (b)示意图; (c) P原子编号示意图

Figure 3. Si adsorbed on black phosphorene model: (a) Main view; (b) diagrammatic sketch; (c) numbering diagram of P atom.

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图 4 黑磷烯吸附Si原子模型几何优化结构　(a) T位; (b) B位; (c) H位

Figure 4. Geometry optimization of Si adsorbed on black phosphorene model: (a) T site; (b) B site; (c) H site.

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图 5 黑磷体系能带结构　(a)本征黑磷烯; (b) T位吸附; (c) B位吸附; (d) H位吸附

Figure 5. Band structure of black phosphorene system: (a) Intrinsic black phosphorene; (b) T site adsorption; (c) B site adsorption; (d) H site adsorption.

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图 6 黑磷烯吸附体系DOS　(a) T位; (b) B位; (c) H位

Figure 6. The DOS of Si adsorbed on black phosphorene system: (a) T site; (b) B site; (c) H site.

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图 7 (a)单个P原子DOS图; (b) P原子得失电子示意图; 红色球体代表得到电子的P原子, 蓝色球体代表失去电子的P原子

Figure 7. (a) DOS diagram of single P atom; (b) schematic diagram of gain and loss of electrons of P atom. The red sphere represents the P atom that gets electrons, and the blue sphere represents the P atom that loses electrons.

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图 8 黑磷烯电荷差分密度图　(a)本征黑磷烯; (b)黑磷烯吸附Si原子

Figure 8. Differential charge density of the black phosphorene: (a) Intrinsic black phosphorene; (b) Si adsorbed on black phosphorene system.

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图 9 本征黑磷烯与黑磷烯吸附体系电荷密度图　(a)主视图; (b)俯视图; (c)侧视图

Figure 9. Charge density diagram of the adsorption system of intrinsic black phosphorene and black phosphorene: (a) Main view; (b) top view; (c) side view.

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图 10 考虑泊松比前后、拉伸形变量为2%的黑磷烯能带结构　(a)纯黑磷烯; (b)黑磷烯吸附Si原子; (c)电场与形变共作用的纯黑磷烯; (d) 电场与形变共作用的黑磷烯吸附Si原子

Figure 10. Band structure of black phosphorene with 2% tensile deformation before and after considering Poisson’s ratio (a) Pure BP, (b) Si absorbed on BP, (c) pure BP with co-action of electric field and deformation, (d) Si absorbed on BP with co-action of electric field and deformation.

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图 11 (a)—(e)拉伸形变量为2%—10%的黑磷烯能带结构; (f)—(j)拉伸形变量为2%—10%的黑磷烯吸附Si原子体系能带结构

Figure 11. (a)−(e) Band structure of black phosphorene with 2%−10% tensile deformation; (f)−(j) band structure of Si adsorbed on black phosphorene with 2%−10% tensile deformation.

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图 12 (a)形变为8%的黑磷烯结构俯视图; (b)形变为8%的黑磷烯电荷差分密度

Figure 12. (a) Top view of the structure of 8% tensile deformation black phosphorene; (b) differential charge density of 8% tensile deformation phosphorene.

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图 13 (a)—(e)拉伸形变量为2%—10%的纯黑磷烯(BP)以及黑磷烯吸附Si原子体系(BP-Si)态密度结构; (f)黑磷烯带隙变化曲线

Figure 13. (a)−(e) The DOS of black phosphorene (BP) and Si adsorbed on black phosphorene (BP-Si) with 2%−10% tensile deformation; (f) band gap curves of black phosphorene.

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图 14 电场作用下纯黑磷烯与黑磷烯吸附Si原子体系　(a), (b)能带结构, 其中蓝色虚线代表黑磷及黑磷烯吸附体系的能带结构, 黑色实现代表电场作用下黑磷烯及其吸附体系的能带结构; (c) DOS结构

Figure 14. Si adsorbed on black phosphorene system and pure black phosphorene under electric field: (a), (b) Band structure, the blue dotted line represents the energy band structure of black phosphorus and black phosphorene adsorption system, and the black realization represents the energy band structure of black phosphorus and its adsorption system under the action of electric field; (c) DOS.

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图 15 (a)—(e)电场作用下拉伸形变量为2%—10%的黑磷烯能带结构; (f)—(j)电场作用下拉伸形变量为2%—10%的黑磷烯吸附Si原子体系能带结构

Figure 15. (a)−(e) Band structure of black phosphorene with 2%−10% tensile deformation under electric field; (f)−(j) band structure of Si adsorbed on black phosphorene system with 2%−10% tensile deformation under electric field.

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图 16 (a)—(e)电场作用下拉伸形变量为2%—10%的黑磷烯吸附Si原子体系能带结构; (f)黑磷烯带隙变化曲线

Figure 16. (a)−(e) Band structure of Si adsorbed on black phosphorene system with 2%−10% tensile deformation under the action of electric field; (f) band gap curves of black phosphorene.

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表 1 吸附原子所在原子环的P—P键键长与Si原子吸附高度

Table 1. Relationship between P—P bond length and Si adsorption height.

吸附位	P—Si/	P—P(1)/Å	P—P(2)/Å	P—P(3)/Å	P—P(4)/Å	d₀/Å
T	2.283	2.214	2.206	2.206	2.207	1.138
B	2.236	2.256	2.186	2.236	2.212	1.880
H	2.312	2.221	2.200	2.204	2.230	1.160

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表 2 P原子间键长及键级

Table 2. Bond length and bond order between P atoms.

	P₄—P₁₀, P₃₄—P₄	P₁₀—P₁₆, P₂₈—P₃₄	P₁₆—P₂₂, P₂₂—P₂₈	本征P—P	P_{16, 28}—Si	P₂₀—Si
键长/Å	2.162	2.497	2.210	2.210	2.331	2.312
键级	0.48	1.00	0.45	0.47	0.42	0.33

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表 3 P原子的Mulliken电荷布居数

Table 3. Mulliken charge population of P atom.

原子编号	P_{10, 34}	P_{16, 28}	P_{11, 35}	P_{8, 12, 13, 25, 32, 36}	P_{1, 7, 9, 17, 24, 29, 31, 33}	P_{2, 15, 18, 19, 23, 27, 30}	P_{3, 4, 14, 26}	P_{5, 22}	P₆	P₂₀	P₂₁	Si
Total/e	5.10	5.06	5.04	5.02	5.01	4.99	4.98	4.97	4.96	4.94	4.93	3.78
Charge/e	–0.10	–0.06	–0.04	–0.02	–0.01	0.01	0.02	0.03	0.04	0.06	0.07	0.22

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表 4 拉伸形变作用下纯黑磷烯单原子结合能和黑磷烯吸附Si原子吸附能

Table 4. Monoatomic binding energy of black phosphorene and adsorption energy of Si adsorbed on black phosphorene under tensile deformation.

形变量/%	0	2	4	6	8	10
结合能/eV	–5.774	–5.755	–5.719	–5.703	–5.701	–5.688
吸附能/eV	3.970	3.914	3.864	3.683	3.652	3.657

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表 5 电场与拉伸共作用下纯黑磷烯单原子结合能和黑磷烯吸附Si原子吸附能

Table 5. Single atom binding energy of black phosphorene and adsorption energy of Si adsorbed on black phosphorene system under the action of electric field and tensile.

形变量/%	0	2	4	6	8	10
结合能/eV	–2.507	–2.485	–2.457	–2.439	–2.433	–2.421
吸附能/eV	3.461	3.420	3.366	3.254	3.214	3.210

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[1]	Li L, Yu Y, Ye G J, Ge Q, Ou X, Wu H, Feng D, Chen X H, Zhang Y 2014 Nat. Nanotechnol. 9 372 Google Scholar
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[17]	Soo-Yeon C, Youhan L, Hyeong-Jun K, Hyunju J, Jong-Seon K 2016 Adv. Mater. 28 7020 Google Scholar
[18]	Tyagi D, Wang H, Huang W, Hu L, Tang Y, Guo Z, Ouyang Z, Zhang H 2020 Nanoscale 12 3535 Google Scholar
[19]	Prajapati Y K, Pal S, Verma A, Saini J P 2019 IET Optoelectron. 13 196 Google Scholar
[20]	Kumar R, Pal S, Verma A, Prajapati Y K, Saini J P 2020 Superlattices Microstruct. 145 106591 Google Scholar
[21]	Kumar P, Gupta M, Singh K 2020 Silicon 12 2809 Google Scholar
[22]	Hui W, Yi C 2012 Nano Today 7 414 Google Scholar
[23]	Obrovac M N, Christensen L 2004 Electrochem. Solid-State Lett. 7 A93 Google Scholar
[24]	Pinson M B, Bazant M Z 2012 J. Electrochem. Soc. 160 A243 Google Scholar
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[31]	Domi Y, Usui H, Shimizu M, Kakimoto Y, Sakaguchi H 2016 ACS Appl. Mater. Interfaces 8 7125 Google Scholar
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