Interlayer angle dependence of photoelectric properties of Sb/SnC van der Waals heterojunction and its application

Wang Fan-Fan; Chen Dong; Yuan Jun; Zhang Zhu-Feng; Jiang Tao; Zhou Jun

doi:10.7498/aps.73.20241138

Abstract

The discovery of novel properties in twisted bilayer graphene has opened up new avenues of research in physics and materials science, making the twistronics a new research hotspot. In this paper, based on two-dimensional tin-based materials and antimonene monolayers, six types of Sb/SnC two-dimensional van der Waals heterostructures (vdWH) with different interlayer twist angles are constructed, and their optoelectronic properties and applications are studied by first-principles calculations. All modeling and calculations are performed using the density functional theory (DFT) software Quantum-ATK. The results show that the Sb/SnC vdWHs with six different interlayer twist angles have various band gaps, and when the interlayer twist angles are 10.89°, 19.11°, 23.41°, and 30°, the Sb/SnC vdWH exhibit a type-I band edge alignment, while at 8.95° and 13.59°, they present a type-II band structure. The results of the orbital-projected band structures of the Sb/SnC vdWHs reveal that the variation in interlayer twist angles changes the atomic stacking in the heterostructures, thereby modifying orbital coupling and further tuning the electronic structure of the heterostructures. Additionally, the calculated absorption spectra indicate that comparing individual Sb and SnC monolayers with Sb/SnC vdWHs, the latter’s absorption coefficient r is significantly enhanced in the visible light region, and the optical absorption characteristics of the heterostructures with different interlayer twist angles vary markedly. In terms of applications, as materials for solar cells, the Sb/SnC vdWHs with interlayer twist angles of 8.95° and 13.59° exhibit photovoltaic conversion efficiencies of 17.48% and 18.59%, respectively; as photocatalysts for the complete water splitting, the Sb/SnC vdWH with an interlayer twist angle of 8.95° can catalytically decompose water across a pH range of 0–2, while a twist angle of 13.59° confines its catalytic activity to a pH value between 0 and 1. Therefore, Sb/SnC van der Waals heterostructures have special rotation angles and have multifunctional application prospects in the fields of solar energy and photocatalysis. More importantly, our research demonstrates that in addition to traditional methods such as strain, doping, and defects, adjusting the interlayer twist angle provides a new degree of freedom for manipulating the optoelectronic properties of materials.

Keywords:

Authors and contacts

School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

Corresponding author: Zhou Jun, zhoujun@nbu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 62375146, 61675104, 61320106014) and the K. C. Wong Magna Fund in Ningbo University, China.

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References

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[28]	Tan X Y, Liu L L, Ren D H 2020 Chin. Phys. B 29 76102 Google Scholar
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[36]	Lv X S, Wei W, Mu C, Huang B B, Dai Y 2018 J. Mater. Chem. A 6 5032 Google Scholar
[37]	Lin P, Xu N S, Tan X L, Yang X H, Xiong R, Wen C L, Wu B, Lin Q L, Sa B S 2022 RSC Adv. 12 998 Google Scholar
[38]	Shi L, Xu W P, Qiu X, Xiao X L, Wei H R, Duan Y H, Wang R, Fan J, Wu X Z 2023 Appl. Phy. Lett. 123 131102 Google Scholar
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[40]	Wang Y Q, Zhang R R, Li J B, Li L L, Lin S W 2014 Nanoscale Res. Lett. 9 46 Google Scholar
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[43]	Zhang W X, Hou J T, Bai M, He C, Wen J R 2023 Chin. Chem. Lett. 34 108270 Google Scholar
[44]	Luo Y, Ren K, Wang S K, Chou J P, Yu J, Sun Z M, Sun M L 2019 J. Phys. Chem. C 123 22742 Google Scholar
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Cited By

图 1 (a) Sb单层和(b) SnC单层的俯视图和侧视图; (c) Sb单层和(d) SnC单层的能带结构

Figure 1. Top view and side view of (a) Sb and (b) SnC monolayer; band structure of (c) SnC and (d) Sb monolayer.

DownLoad: Full-Size Img PowerPoint

图 2 不同层间转角的Sb/SnC异质结的俯视图和侧视图　(a) 8.95°; (b) 10.89°; (c) 13.59°; (d) 19.11°; (e) 23.41°; (f) 30°

Figure 2. Top view and side view of Sb/SnC vdWHs with different interlayer rotation angle: (a) 8.95°; (b) 10.89°; (c) 13.59°; (d) 19.11°; (e) 23.41°; (f) 30°.

DownLoad: Full-Size Img PowerPoint

图 3 不同层间转角的Sb/SnC异质结的能带结构　(a) 8.95°; (b) 10.89°; (c) 13.59°; (d) 19.11°; (e) 23.41°; (f) 30°

Figure 3. Band structures of Sb/SnC vdWHs with different interlayer rotation angle: (a) 8.95°; (b) 10.89°; (c) 13.59°; (d) 19.11°; (e) 23.41°; (f) 30°.

DownLoad: Full-Size Img PowerPoint

图 4 不同层间转角的Sb/SnC异质结的轨道投影态密度　(a) 8.95°; (b) 10.89°; (c) 13.59°; (d) 19.11°; (e) 23.41°; (f) 30°

Figure 4. Orbital projected density of state of Sb/SnC vdWHs with different interlayer rotation angle: (a) 8.95°; (b) 10.89°; (c) 13.59°; (d) 19.11°; (e) 23.41°; (f) 30°.

DownLoad: Full-Size Img PowerPoint

图 5 Sb单层、SnC单层和Sb/SnC异质结的(a)面内和(b)面外方向的光吸收系数

Figure 5. Absorption coefficients of Sb monolayer, SnC monolayer, Sb/SnC vdWHs in the (a) in-plane and (b) out-of-plane directions.

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图 6 Sb, SnC及Sb/SnC异质结的价带顶和导带底的电位. 绿色(紫色)实线和虚线分别表示pH为0(2)时, 水分解的标准氧化电位和还原电位

Figure 6. Potential of valence band maximum and conduction band minimum of Sb, SnC, and Sb/SnC vdWH. The green (purple) solid line and dashed line represent the standard oxidation potential and reduction potential of water decomposition at a pH of 0(2), respectively.

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表 1 六种层间转角的Sb/SnC异质结的结构信息

Table 1. Structure information of Sb/SnC vdWH with six interlayer rotation angles.

旋转角	8.95°	10.89°	13.59°	19.11°	23.41°	30°
Sb超胞	$ 5\times 5 $	$ 4\times 4 $	$ \sqrt{13}\times \sqrt{13} $	$ \sqrt{7}\times \sqrt{7} $	$ \sqrt{19}\times \sqrt{19} $	$ \sqrt{3}\times \sqrt{3} $
SnC超胞	$ \sqrt{31}\times \sqrt{31} $	$ \sqrt{21}\times \sqrt{21} $	$ 4\times 4 $	$ 3\times 3 $	$ 5\times 5 $	$ 2\times 2 $
原子数	112	74	58	32	88	14
应变	0.99%	0.91%	1.2%	0.23%	0.99%	1.4%
层间距/Å	3.2	3.26	3.46	3.41	3.31	3.38
E_b/meV	–79.4	–80.6	–76.6	–80.0	–79.3	–80.2

DownLoad: CSV

表 2 多种二维范德瓦耳斯异质结的光电转换效率

Table 2. Power conversion efficiency of some 2D van der Waals heterostructures.

2D vdWHs	PCE/%	Ref.
AsP/CdSe	13	[34]
ZrS₃/MoSeTe	16	[35]
Sb/InSe	17.2	[21]
g-C₃N₄/WTe₂	17.68	[36]
GeSe/SnS	18	[37]
Sb/SnC (θ = 8.95°)	17.48	This work
Sb/SnC (θ = 13.59°)	18.59	This work

DownLoad: CSV

表 3 多种II型范德瓦耳斯异质结的带隙以及在红外和可见光区的吸收系数最大值

Table 3. Band gap and the maximum absorption coefficients in infrared and visible region of some type-II van der Waals heterostructures.

	带隙/eV	吸收系数	Ref.
ZnO/Blue P	1.83	2×10⁴	[42]
PG/AlAs₅	2.13	2.2×10⁴	[43]
MoS₂/BSe	1.80	1.6×10⁵	[44]
WS₂/BSe	2.14	2×10⁵	[44]
Sb/SnC (θ = 8.95°)	1.44	3×10⁵	This work
Sb/SnC (θ = 13.59°)	1.34	3×10⁵	This work

DownLoad: CSV

[1]	Cao Y, Fatemi V, Fang S A, Watanabe K, Taniguchi T, Kaxiras E, Jarillo-Herrero P 2018 Nature 556 43 Google Scholar
[2]	Carr S, Massatt D, Fang S A, Cazeaux P, Luskin M, Kaxiras E 2017 Phys. Rev. B 95 075420 Google Scholar
[3]	Carr S, Fang S A, Kaxiras E 2020 Nat. Rev. Mater. 5 748 Google Scholar
[4]	Cao Y, Fatemi V, Demir A, Fang S, Tomarken S L, Luo J Y, Sanchez-Yamagishi J D, Watanabe K, Taniguchi T, Kaxiras E, Ashoori R C, Jarillo-Herrero P 2018 Nature 556 80 Google Scholar
[5]	Ren Y N, Zhang Y, Liu Y W, He L 2020 Chin. Phys. B 29 117303 Google Scholar
[6]	Choi Y, Kim H, Peng Y, Thomson A, Lewandowski C, Polski R, Zhang Y, Arora H S, Watanabe K, Taniguchi T, Alicea J, Nadj-Perge S 2021 Nature 589 536 Google Scholar
[7]	Koshino M 2019 Phys. Rev. B 99 235406 Google Scholar
[8]	Ninno G De, Wätzel J, Ribič P R, Allaria E, Coreno M, Danailov M B, David C, Demidovich A, Di Fraia M, Giannessi L, Hansen K, Krušič Š, Manfredda M, Meyer M, Mihelič A, Mirian N, Plekan O, Ressel B, Rösner B, Simoncig A, Spampinati S, Stupar M, Žitnik M, Zangrando M, Callegari C, Berakdar J 2020 Nat. Photon. 14 554 Google Scholar
[9]	Tebyetekerwa M, Truong T N, Yan W, Tang C, Wibowo A A, Bullock J, Du A, Yan C, Macdonald D, Nguyen H T 2022 Adv. Mat. Inter. 9 2201649 Google Scholar
[10]	Liu B Y, Zhang Y T, Qiao R X, Shi R C, Li Y H, Guo Q L, Li J D, Li X M, Wang L, Qi J J, Du S X, Ren X G, Liu K H, Gao P, Zhang Y Y 2023 Phys. Rev. Lett. 131 016201 Google Scholar
[11]	Foutty B A, Kometter C R, Devakul T, Reddy A P, Watanabe K, Taniguchi T, Fu L, Feldman B E 2024 Science 384 343 Google Scholar
[12]	Hidalgo F, Sánchez-Ochoa F, Noguez C 2023 npj 2D Mater. Appl. 7 40 Google Scholar
[13]	Fadaie M, Shahtahmassebi N, Roknabad M R, Gulseren O 2017 Comput. Mater. Sci. 137 208 Google Scholar
[14]	Dai Z N, Cao Y, Yin W J, Sheng W, Xu Y 2022 J. Phys. D: Appl. Phys. 55 315503 Google Scholar
[15]	Jiang X X, Gao Q, Xu X H, Xu G, Li D M, Cui B, Liu D S, Qu F Y 2021 Phys. Chem. Chem. Phys. 23 21641 Google Scholar
[16]	Niu T C, Meng Q L, Zhou D C, Si N, Zhai S W, Hao X M, Zhou M, Fuchs H 2020 Adv. Mater. 32 1906873 Google Scholar
[17]	Sun S, Yang T, Luo Y Z, Gou J, Huang Y L, Gu C D, Ma Z R, Lian X, Duan S S, Wee A T S, Lai M, Zhang J L, Feng Y P, Chen W 2020 J. Phys. Chem. Lett. 11 8976 Google Scholar
[18]	Zhang S L, Yan Z, Li Y F, Chen Z F, Zeng H B 2015 Angew. Chem. Int. Ed. Engl. 54 3112 Google Scholar
[19]	Singh D, Gupta S K, Sonvane Y, Lukačević I 2016 J. Mater. Chem. C 4 6386 Google Scholar
[20]	Shakil M, Rehman A, Nabi G, Tanveer M, Gillani S, Al-Buriahi M S, Tamam N, Alrowaili Z A 2023 Physica B: Condens. Matter 670 415389 Google Scholar
[21]	Zheng K, Cui H P, Yu J B, Chen X P 2022 IEEE T. Electron Dev. 69 1155 Google Scholar
[22]	Wang X, Quhe R, Cui W, Zhi Y, Huang Y, An Y, Dai X, Tang Y, Chen W, Wu Z, Tang W 2018 Carbon 129 738 Google Scholar
[23]	Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstichel B, Stradi D, Khomyakov P A, Vej-Hansen U G, Lee M E, Chill S T, Rasmussen F, Penazzi G, Corsetti F, Ojanperä A, Jensen K, Palsgaard M L N, Martinez U, Blom A, Brandbyge M, Stokbro K 2020 J. Phys. Condens. Matter 32 15901 Google Scholar
[24]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[25]	Vydrov O A, Heyd J, Krukau A V, Scuseria G E 2006 J. Chem. Phys. 125 74106 Google Scholar
[26]	Grimme S 2006 J. Comput. Chem. 27 1787 Google Scholar
[27]	Chen H L, Han J N, Deng X Q, Fan Z Q, Sun L, Zhang Z H 2022 Appl. Surf. Sci. 598 153756 Google Scholar
[28]	Tan X Y, Liu L L, Ren D H 2020 Chin. Phys. B 29 76102 Google Scholar
[29]	Jelver L, Larsen P M, Stradi D, Stokbro K, Jacobsen K W 2017 Phys. Rev. B 96 085306 Google Scholar
[30]	Deng S, Zhang Y, Li L 2019 Appl. Surf. Sci. 476 308 Google Scholar
[31]	Wang F F, Yuan J, Zhang Z F, Ding X L, Gu C J, Yan S B, Sun J H, Jiang T, Wu Y F, Zhou J 2023 Phys. Rev. B 108 075416 Google Scholar
[32]	Jiang X X, Xie W L, Xu X H, Gao Q, Li D M, Cui B, Liu D S, Qu F Y 2022 Nanoscale 14 7292 Google Scholar
[33]	Scharber M C, Mühlbacher D, Koppe M, Denk P, Waldauf C, Heeger A J, Brabec C J 2006 Adv. Mater. 18 789 Google Scholar
[34]	Mao Y L, Qin C Q, Wang J, Yuan J M 2022 Phys. Chem. Chem. Phys. 24 16058 Google Scholar
[35]	Ahammed R, Rawat A, Jena N, Dimple, Mohanta M K, Sarkar A D 2020 Appl. Surf. Sci. 499 143894 Google Scholar
[36]	Lv X S, Wei W, Mu C, Huang B B, Dai Y 2018 J. Mater. Chem. A 6 5032 Google Scholar
[37]	Lin P, Xu N S, Tan X L, Yang X H, Xiong R, Wen C L, Wu B, Lin Q L, Sa B S 2022 RSC Adv. 12 998 Google Scholar
[38]	Shi L, Xu W P, Qiu X, Xiao X L, Wei H R, Duan Y H, Wang R, Fan J, Wu X Z 2023 Appl. Phy. Lett. 123 131102 Google Scholar
[39]	Navarro Yerga Rufino M, Alvarez Galván M Consuelo, del Valle F, Villoria de la Mano José A, Fierro José L G 2009 Chem. Sus. Chem. 2 471 Google Scholar
[40]	Wang Y Q, Zhang R R, Li J B, Li L L, Lin S W 2014 Nanoscale Res. Lett. 9 46 Google Scholar
[41]	Chakrapani V, Angus J C, Anderson A B, Wolter S D, Stoner B R, Sumanasekera G U 2007 Science 318 1424 Google Scholar
[42]	Zhao Z, Yang C, Cao Z, Bian Y, Li B, Wei Y 2022 Spectrochim. Acta Part A. 278 121359 Google Scholar
[43]	Zhang W X, Hou J T, Bai M, He C, Wen J R 2023 Chin. Chem. Lett. 34 108270 Google Scholar
[44]	Luo Y, Ren K, Wang S K, Chou J P, Yu J, Sun Z M, Sun M L 2019 J. Phys. Chem. C 123 22742 Google Scholar
[45]	Sutter P, Ibragimova R, Komsa H P, Parkinson B A, Sutter E 2019 Nat. Commun. 10 5528 Google Scholar
[46]	Yuan L, Zheng B Y, Kunstmann J, Brumme T, Kuc A B, Ma C, Deng S B, Blach D, Pan A L, Huang L B 2020 Nat. Mater. 19 617 Google Scholar
[47]	Molaei M J, Younas M, Rezakazemi M 2022 Mater. Sci. Eng. B 285 115936 Google Scholar

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Vol. 73, Issue 22 - 2024-11-20

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