Effect of twisting deformation on electronic structure and optical properties of gold-doped black phosphorene

He Jian-Lin; Liu Gui-Li; Li Xin-Yue

doi:10.7498/aps.70.20210795

Abstract

The first-principles method based on density functional theory is used to study the effect of torsion deformation on the electronic structure and optical properties of gold-doped black phosphorene. The results show that the electronic structure of the gold-doped black phosphorene system is more sensitive to torsion deformation than that of the intrinsic black phosphorene system under torsion. The analysis of the energy band structure indicates that intrinsic black phosphorene is a direct band gap semiconductor. After being doped with gold, it can realize its transformation from semiconductor into metal. After the gold-doped black phosphorene system is twisted by 1°, the band gap is opened and becomes an indirect band gap semiconductor. As the torsion angle increases, the band gap of the intrinsic black phosphorene system increases slowly, while the band gap of the gold-doped black phosphorene system first decreases, then increases, and then decreases. From the analysis of the density of states, it is found that when the torsion angle changes from 0° to 5°, the intrinsic black phosphorene system has a strong sp orbital hybridization. The s orbit and p orbit contribute to the conduction band and the valence band, but the p orbit is better than the s orbit. The contribution to the total density of states is more, and the s orbital, p orbital and d orbital of the gold-doped black phosphorene system all contribute to the total density of states. From the analysis of optical properties, it is found that compared with the intrinsic black phosphorene system with a torsion angle of 0°, the intrinsic black phosphorene twisted system exhibits a blue shift at the absorption peak and reflection peak, and the gold-doped black phosphorene twisted system exhibits a blue shift in both absorption peak and reflection peak. Both the absorption peak and the reflection peak are red-shifted.

Keywords:

Authors and contacts

School of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang 110870, China

Corresponding author: Liu Gui-Li, lgl63@sina.cn

Funds: Project supported by Liaoning Provincial Department of Education Project, China (Grant No. LZGD2019003).

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References

[1]	黄申洋, 张国伟, 汪凡洁, 雷雨晨, 晏湖根 2021 物理学报 70 027802 Huang S Y, Zhang G W, Wang F J, Lei Y C, Yan H G 2021 Acta Phys. Sin. 70 027802
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Cited By

图 1 黑磷烯模型　(a) 本征黑磷烯俯视图; (b) 本征黑磷烯侧视图; (c) 掺金黑磷烯俯视图; (d) 掺金黑磷烯侧视图

Figure 1. Black phosphorene model: (a) Top view of undoped black phosphorene; (b) side view of undoped black phosphorene; (c) top view of gold-doped black phosphorene; (d) side view of gold-doped black phosphorene.

DownLoad: Full-Size Img PowerPoint

图 2 带有θ扭转角的黑磷结构　(a) 俯视图; (b)主视图

Figure 2. Black phosphorous structure with θ torsion angle: (a) Top view; (b) front view.

DownLoad: Full-Size Img PowerPoint

图 3 电子结构　(a) 本征黑磷烯能带图和态密度; (b) 掺金黑磷烯能带图和态密度

Figure 3. Electronic structure: (a) Intrinsic black phosphorous band diagram and density of states; (b) gold-doped black phosphorous band diagram and density of states.

DownLoad: Full-Size Img PowerPoint

图 4 (a)−(e)本征黑磷烯在扭转角为1°, 2°, 3°, 4°和5°下的能带图和态密度; (f)−(j)掺金黑磷烯在扭转角为1°, 2°, 3°, 4°和5°下的能带图和态密度

Figure 4. (a)−(e) The energy band diagram and density of states of intrinsic black phosphorene at twist angles of 1°, 2°, 3°, 4° and 5°; (f)−(j) gold-doped black phosphorene at twist angles are Band diagram and density of states at 1°, 2°, 3°, 4° and 5°.

DownLoad: Full-Size Img PowerPoint

图 5 本征黑磷烯和掺金黑磷的能带随扭转角的变化

Figure 5. The energy bands of black phosphorene and gold-doped black phosphorene change with twist angle.

DownLoad: Full-Size Img PowerPoint

图 6 (a), (d) 本征黑磷烯和掺金黑磷烯在扭转角为0°, 1°, 2°, 3°, 4°和5°下的吸收系数和反射率; (b), (c) 图(a)的放大视图; (e), (f) 图(d)的放大视图

Figure 6. (a), (d) The absorption coefficient and reflectivity of intrinsic black phosphorene and gold-doped black phosphorene at twist angles of 0°, 1°, 2°, 3°, 4° and 5°; (b), (c) magnified view of Figure (a); (e), (f) magnified views of Figure (d).

DownLoad: Full-Size Img PowerPoint

表 1 本征黑磷烯体系和掺金黑磷烯体系在不同扭转角度下的结合能

Table 1. Binding energy of intrinsic black phosphorene system and gold-doped black phosphorene system under different torsion angles.

扭转角
结合能 0° 1° 2° 3° 4° 5°

本征黑磷
烯/eV –191.18 –190.97 –190.31 –189.10 –187.17 –184.27
掺金黑磷
烯/eV –185.78 –185.58 –184.92 –183.73 –181.83 –178.96

DownLoad: CSV

表 2 本征黑磷烯体系和掺金黑磷烯体系在不同扭转角度下的带隙值

Table 2. Band gap values of intrinsic black phosphorene system and gold-doped black phosphorene system under different twist angles.

扭转角
带隙 0° 1° 2° 3° 4° 5°

本征黑磷烯/eV 0.899 0.905 0.908 0.911 0.914 0.918
掺金黑磷烯/eV — 0.758 0.753 0.762 0.703 0.534

DownLoad: CSV

[1]	黄申洋, 张国伟, 汪凡洁, 雷雨晨, 晏湖根 2021 物理学报 70 027802 Huang S Y, Zhang G W, Wang F J, Lei Y C, Yan H G 2021 Acta Phys. Sin. 70 027802
[2]	Lin S, Li Y, Qian J, Lau S P 2019 Mater. Today Energy 12 1 Google Scholar
[3]	Ma T, Huang H, Guo W, Zhang C, Chen Z, Li S, Ma L, Deng Y 2020 J. Biomed. Nanotechnol. 16 1045 Google Scholar
[4]	Li Y Y, Gao B, Han Y, Chen B K, Huo J Y 2021 Front. Phys. 16 43301 Google Scholar
[5]	Vitiello M S, Viti L 2016 Rivista Del Nuovo Cimento 39 371
[6]	Wang Y, He M, Ma S, Yang C, Yu M, Yin G, Zuo P 2020 J. Phys. Chem. Lett. 11 2708 Google Scholar
[7]	王聪, 刘杰, 张晗 2019 物理学报 68 188101 Google Scholar Wang C, Liu J, Zhang H 2019 Acta Phys. Sin. 68 188101 Google Scholar
[8]	He L D, Lian P C, Zhu Y Z, Zhao J P, Mei Y 2021 Chin. J. Chem. 39 690 Google Scholar
[9]	Jalaei S, Karamdel J, Ghalami-Bavil-Olyaee H 2020 Phys. Status Solidi A 217 2000483 Google Scholar
[10]	Feng Y, Sun H, Sun J, Lu Z, You Y 2018 J. Phys. Condens. Matter 30 015601
[11]	谭兴毅, 王佳恒, 朱祎祎, 左安友, 金克新 2014 物理学报 63 207301 Google Scholar Tan X Y, Wang J H, Zhu Y Y, Zuo A Y, Jin K X 2014 Acta Phys. Sin. 63 207301 Google Scholar
[12]	张倩, 金鑫鑫, 张梦, 郑铮 2020 物理学报 69 188101 Google Scholar Zhang Q, Jin X X, Zhang M, Zheng Z 2020 Acta Phys. Sin. 69 188101 Google Scholar
[13]	Chaves A, Azadani J G, Alsalman H, da Costa D R, Frisenda R, Chaves A J, Song S H, Kim Y D, He D, Zhou J, Castellanos-Gomez A, Peeters F M, Liu Z, Hinkle C L, Oh S H, Ye P D, Koester S J, Lee Y H, Avouris P, Wang X, Low T 2020 NPJ 2 D Mater. Appl. 4 29 Google Scholar
[14]	Li C, Tian Z 2017 Nanoscale Microscale Thermophys. Eng. 21 45 Google Scholar
[15]	Batista J S, Churchill H O H, El-Shenawee M 2021 J. Opt. Soc. Am. B: Opt. Phys. 38 1367
[16]	Na J, Park K, Kim J T, Choi W K, Song Y W 2017 Nanotechnology 28 085201 Google Scholar
[17]	Lan S, Rodrigues S, Kang L, Cai W 2016 ACS Photonics 3 1176 Google Scholar
[18]	Xia F, Wang H, Hwang J C M, Neto A H C, Yang L 2019 Nat. Rev. Phys. 1 306 Google Scholar
[19]	Mu G Y, Liu G L, Zhang G Y 2020 Int. J. Mod. Phys. B 34 2092003 Google Scholar
[20]	Wang J X, Wang Y, Liu G L, Wei L, Zhang G Y 2020 Physica B 578 411755 Google Scholar
[21]	Carmel S, Subramanian S, Rathinam R, Bhattacharyya A 2020 J. Appl. Phys. 127 094303 Google Scholar
[22]	Koenig S P, Doganov R A, Seixas L, Carvalho A, Tan J Y, Watanabe K, Taniguchi T, Yakovlev N, Castro Neto A H, Ozyilmaz B 2016 Nano Lett. 16 2145 Google Scholar
[23]	Fang Z, Wang Y, Liu Z, Schlather A, Ajayan P M, Koppens F H L, Nordlander P, Halas N J 2012 ACS Nano 6 10222 Google Scholar
[24]	Knight M W, Sobhani H, Nordlander P, Halas N J 2011 Science 332 702 Google Scholar
[25]	Stockman M I 2010 Nature 467 541 Google Scholar
[26]	Kutlu E, Narin P, Lisesivdin S B, Ozbay E 2018 Philos. Mag. 98 155 Google Scholar
[27]	Perdew J P, Burke K, Ernzerhof M 1998 Phys. Rev. Lett. 80 891
[28]	Liu H, Neal A T, Zhu Z, Luo Z, Xu X, Tomanek D, Ye P D 2014 ACS Nano 8 4033 Google Scholar
[29]	Cakir D, Sahin H, Peeters F M 2014 Phys. Rev. B 90 205421 Google Scholar
[30]	杜燕兰 2010 硕士学位论文 (南昌: 江西师范大学) Du Y L 2010 M. S. Thesis (Nanchang: Jiangxi Normal University)
[31]	Wu Z F, Gao P F, Guo L, Kang J, Fang D Q, Zhang Y, Xia M G, Zhang S L, Wen Y H 2017 Phys. Chem. Chem. Phys. 19 31796 Google Scholar

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