First principles prediction of the valley Hall effect in ScBrCl monolayer

doi:10.1088/1674-1056/adbacb

中国物理B ›› 2025, Vol. 34 ›› Issue (4): 47305-047305.doi: 10.1088/1674-1056/adbacb

First principles prediction of the valley Hall effect in ScBrCl monolayer

Xiang Yu(于翔), Ping Li(李萍), and Chang-Wen Zhang(张昌文)†

School of Physics and Technology, Institute of Spintronics, University of Jinan, Jinan 250022, China

收稿日期:2024-09-19 修回日期:2025-02-07 接受日期:2025-02-27 出版日期:2025-04-15 发布日期:2025-04-15
通讯作者: Chang-Wen Zhang E-mail:ss_zhangchw@ujn.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 52173283).

First principles prediction of the valley Hall effect in ScBrCl monolayer

Xiang Yu(于翔), Ping Li(李萍), and Chang-Wen Zhang(张昌文)†

School of Physics and Technology, Institute of Spintronics, University of Jinan, Jinan 250022, China

Received:2024-09-19 Revised:2025-02-07 Accepted:2025-02-27 Online:2025-04-15 Published:2025-04-15
Contact: Chang-Wen Zhang E-mail:ss_zhangchw@ujn.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 52173283).

1. 2025-047305-SI.pdf(1175KB)

摘要/Abstract

摘要： Two-dimensional (2D) ferrovalley materials with valley-dependent Hall effect have attracted great interest due to their significant applications in spintronics. In this paper, by using first-principles computational simulations, we predict that the ScBrCl monolayer is a 2D ferrovalley material with valley-dependent multiple Hall effects. After calculations, we found that the ScBrCl monolayer has excellent thermodynamic stability and kinetic stability, and has a high magnetic transition temperature. When the magnetization direction is turned from in-plane to out-of-plane, a large valley polarization of 44 meV can be generated. In particular, under 5.1%-5.3% tensile strain conditions, ScBrCl monolayer can achieve quantum anomalous Hall effect, and further prove its existence through non-zero Chern number and non-trivial edge state. Our discovery enriches the research on valley-dependent Hall effect and promotes the potential application of 2D Janus monolayer in valley electronics.

关键词: valley polarization, valley-dependent Hall effect, band structure, spintronics

Abstract: Two-dimensional (2D) ferrovalley materials with valley-dependent Hall effect have attracted great interest due to their significant applications in spintronics. In this paper, by using first-principles computational simulations, we predict that the ScBrCl monolayer is a 2D ferrovalley material with valley-dependent multiple Hall effects. After calculations, we found that the ScBrCl monolayer has excellent thermodynamic stability and kinetic stability, and has a high magnetic transition temperature. When the magnetization direction is turned from in-plane to out-of-plane, a large valley polarization of 44 meV can be generated. In particular, under 5.1%-5.3% tensile strain conditions, ScBrCl monolayer can achieve quantum anomalous Hall effect, and further prove its existence through non-zero Chern number and non-trivial edge state. Our discovery enriches the research on valley-dependent Hall effect and promotes the potential application of 2D Janus monolayer in valley electronics.

Key words: valley polarization, valley-dependent Hall effect, band structure, spintronics

中图分类号: (Quantum Hall effects)

73.43.-f

75.50.Pp (Magnetic semiconductors) 85.75.-d (Magnetoelectronics; spintronics: devices exploiting spin polarized transport or integrated magnetic fields) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

Xiang Yu(于翔), Ping Li(李萍), and Chang-Wen Zhang(张昌文). First principles prediction of the valley Hall effect in ScBrCl monolayer[J]. 中国物理B, 2025, 34(4): 47305-047305.

Xiang Yu(于翔), Ping Li(李萍), and Chang-Wen Zhang(张昌文). First principles prediction of the valley Hall effect in ScBrCl monolayer[J]. Chin. Phys. B, 2025, 34(4): 47305-047305.

参考文献

[1] Han Y T, Ji W X, Wang P J, Li P and Zhang C W 2023 Nanoscale 15 6830
[2] Fert A 2008 Rev. Mod. Phys. 80 1517
[3] He R, Wang D, Luo N, Zeng J, Chen K Q and Tang L M 2023 Phys. Rev. Lett. 130 046401
[4] Li S S, JiWX, Hu S J, Zhang CWand Yan S S 2017 ACS Appl. Mater. Interfaces 9 41443
[5] Wang Y P, Ji W X, Zhang C W, Li P, Zhang S F, Wang P J, Li S S and Yan S S 2017 Appl. Phys. Lett. 110 213101
[6] Zhang M H, Zhang C W, Wang P J and Li S S 2018 Nanoscale 10 20226
[7] Allen M J, Tung V C and Kaner R B 2010 Chem. Rev. 110 132
[8] Zeng M, Xiao Y, Liu J, Yang K and Fu L 2018 Chem. Rev. 13 6236
[9] Mak K F, Xiao D and Shan J 2018 Nat. Photon. 12 451
[10] Luo J, Meng H, Xue X X, Chen K Q and Tang L M 2024 Phys. Rev. B 110 085401
[11] Li Q, Chen K Q and Tang L M 2020 Phys. Rev. Appl. 13 014064
[12] Xiao D, Yao W and Niu Q 2007 Phys. Rev. Lett. 99 236809
[13] Yamamoto M, Shimazaki Y, Borzenets I V and Tarucha S 2015 J. Phys. Soc. Jpn. 84 121006
[14] Sui M, et al. 2015 Nat. Phys. 11 1027
[15] Mak K F, McGill K L, Park J and McEuen P L 2014 Science 344 1489
[16] Gorbachev R V, et al. 2014 Science 346 448
[17] Xiao D, Liu G B, Feng W, Xu X and Yao W 2012 Phys. Rev. Lett. 108 196802
[18] Wang Y Z, Yang W, Zhang H and Xu X 2024 Chin. Phys. B 33 17306
[19] Zhao J J, Liu G B, Chen P, Yao Y G, Zhang G Y and Du L J 2024 Chin. Phys. Lett. 41 066801
[20] Pan H, Li Z, Liu C C, Zhu G, Qiao Z and Yao Y 2014 Phys. Rev. Lett. 112 106802
[21] Zhou T, Zhang J, Jiang H, Zutić I and Yang Z 2018 npj Quantum Mater. 3 39
[22] Hu H, Tong W Y, Shen Y H, Wan X and Duan C G 2020 npj Comput. Mater. 6 129
[23] Hu C S, Wu Y J, Liu Y S, Fu S, Cui X N, Wang Y H and Zhang C W 2023 Chin. Phys. B 32 037306
[24] Sun H, Li S S, Ji W X and Zhang C W 2022 Phys. Rev. B 105 195112
[25] Zeng H, Dai J, Yao W, Xiao D and Cui X 2012 Nat. Nanotechnol. 7 490
[26] Mak K F, He K, Shan J and Heinz T F 2012 Nat. Nanotechnol. 7 494
[27] Aivazian G, et al. 2015 Nat. Phys. 11 148
[28] Xu L, Yang M, Shen L, Zhou J, Zhu T and Feng Y P 2018 Phys. Rev. B 97 041405
[29] Lu H Z, YaoW, Xiao D and Shen S Q 2013 Phys. Rev. Lett. 110 016806
[30] MacNeill D, Heikes C, Mak K F, Anderson Z, Kormányos A, Zólyomi V, Park J and Ralph D C 2015 Phys. Rev. Lett. 114 037401
[31] Zhang T, Ma Y, Xu X, Lei C, Huang B and Dai Y 2020 J. Phys. Chem. C. 124 20598
[32] Norden T, Zhao C, Zhang P, Sabirianov R, Petrou A and Zeng H 2019 Nat. Commun. 10 4163
[33] Zhang Q, Yang S A, Mi W, Cheng Y and Schwingenschlögl U 2016 Adv. Mater. 28 959
[34] Huang B, et al. 2017 Nature 546 270
[35] Sheng K, Zhang B, Yuan H K and Wang Z Y 2022 Phys. Rev. B 105 195312
[36] Cheng H X, Zhou J, Ji W, Zhang Y N and Feng Y P 2021 Phys. Rev. B 103 125121
[37] Luo C, Peng X, Qu J and Zhong J 2020 Phys. Rev. B 101 245416
[38] Liu P, Liu S, Jia M, Yin H, Zhang G, Ren F, Wang B and Liu C 2022 Appl. Phys. Lett. 121 063103
[39] Huang B, Liu W Y, Wu X C, Li S Z, Li H, Yang Z and Zhang W B 2023 Phys. Rev. B 107 045423
[40] Guo S D, Wang M X, Tao Y L and Liu B G 2023 Phys. Chem. Chem. Phys. 25 796
[41] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[42] Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
[43] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[44] Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
[45] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[46] Perdew J P, Burke K and Ernzerhof M 1998 Phys. Rev. Lett. 80 891
[47] Liechtenstein A I, Anisimov V I and Zaanen J 1995 Phys. Rev. B 52 R5467
[48] Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505
[49] Togo A and Tanaka I 2015 Scr. Mater. 108 1
[50] Gonze X and Lee C 1997 Phys. Rev. B 55 10355
[51] Baroni S, de Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev. Mod. Phys. 73 515
[52] Bucher D, Pierce L C T, McCammon J A and Markwick P R L 2011 J. Chem. Theory Comput. 7 890
[53] Kim H J, Li C, Feng J, Cho J H and Zhang Z 2016 Phys. Rev. B 93 041404
[54] Mostofi A A, Yates J R, Lee Y S, Souza I, Vanderbilt D and Marzari N 2008 Comput. Phys. Commun. 178 685
[55] Marzari N, Mostofi A A, Yates J R, Souza I and Vanderbilt D 2012 Rev. Mod. Phys. 84 1419
[56] Wu Q, Zhang S, Song H F, TroyerMand Soluyanov A A 2018 Comput. Phys. Commun. 224 405
[57] Mostofi A A, Yates J R, Pizzi G, Lee Y S, Souza I, Vanderbilt D and Marzari N 2014 Comput. Phys. Commun. 185 2309
[58] Zhang J, et al. 2017 ACS Nano 11 8192
[59] Andrew R C, Mapasha R E, Ukpong A M and Chetty N 2012 Phys. Rev. B 85 125428
[60] Sheng K, Chen Q, Yuan H K and Wang Z Y 2022 Phys. Rev. B 105 075304
[61] Jiang P, Kang L, Li Y L, Zheng X, Zeng Z and Sanvito S 2021 Phys. Rev. B 104 035430
[62] Zhang S, Xu R, Duan W and Zou X 2019 Adv. Funct. Mater. 29 1808380
[63] Wu Y, Sun W, Liu S, Wang B, Liu C, Yin H and Cheng Z 2021 Nanoscale 13 16564
[64] Li X, Wu X, Li Z, Yang J and Hou J G 2012 Nanoscale 4 5680
[65] Whangbo M H, Gordon E E, Xiang H, Koo H J and Lee C 2015 Acc. Chem. Res. 48 3080
[66] Tong W Y, Gong S J, Wan X and Duan C G 2016 Nat. Commun. 7 13612
[67] Yao Y, Kleinman L, MacDonald A H, Sinova J, Jungwirth T, Wang D S, Wang E and Niu Q 2004 Phys. Rev. Lett. 92 037204
[68] Thouless D J, Kohmoto M, NightingaleMP and den Nijs M 1982 Phys. Rev. Lett. 49 405
[69] Xiao D, Chang M C and Niu Q 2010 Rev. Mod. Phys. 82 1959
[70] Liu C, Fu B, Yin H, Zhang G and Dong C 2020 Appl. Phys. Lett. 117 103101
[71] Liu P, Zhang G, Yan Y, Jia G, Liu C, Wang B and Yin H 2021 Appl. Phys. Lett. 119 102403
[72] Liu C, Wang B, Jia G, Liu P, Yin H, Guan S and Cheng Z 2021 Appl. Phys. Lett. 118 072902
[73] Liu S, Yin H, Singh D J and Liu P F 2022 Phys. Rev. B 105 195419
[74] Guo X S and Guo S D 2023 Phys. Chem. Chem. Phys. 25 18577
[75] Qi X L and Zhang S C 2011 Rev. Mod. Phys. 83 1057
[76] Zhou J, Sun Q and Jena P 2017 Phys. Rev. Lett. 119 046403
[77] Wu B, Song Y L, Ji W X, Wang P J, Zhang S F and Zhang C W 2023 Phys. Rev. B 107 214419
[78] Zhang S J, Zhang C W, Zhang S F, Ji W X, Li P, Wang P J, Li S S and Yan S S 2017 Phys. Rev. B 96 205433

First principles prediction of the valley Hall effect in ScBrCl monolayer

First principles prediction of the valley Hall effect in ScBrCl monolayer

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