Two-dimensional transition metal halide PdX2(X= F, Cl, Br, I): A promising candidate of bipolar magnetic semiconductors

doi:10.1088/1674-1056/ad04c3

Abstract Two-dimensional (2D) nanomaterials with bipolar magnetism show great promise in spintronic applications. Manipulating carriers' spin-polarized orientation in bipolar magnetic semiconductor (BMS) requires a gate voltage, but that is volatile. Recently, a new method has been proposed to solve the problem of volatility by introducing a ferroelectric gate with proper band alignment. In this paper, we predict that the PdX₂ (X = {F}, Cl, Br, I) monolayers are 2D ferromagnetic BMS with dynamic stability, thermal stability, and mechanical stability by first-principles calculations. The critical temperatures are higher than the boiling point of liquid nitrogen and the BMS characteristics are robust against external strains and electric fields for PdCl₂ and PdBr₂. Then, we manipulate the spin-polarization of PdCl₂ and PdBr₂ by introducing a ferroelectric gate to enable magnetic half-metal/semiconductor switching and spin-up/down polarization switching control. Two kinds of spin devices (multiferroic memory and spin filter) have been proposed to realize the spin-polarized directions of electrons. These results demonstrate that PdCl₂ and PdBr₂ with BMS characters can be widely used as a general material structure for spintronic devices.

Keywords: PdX₂ (X = F,Cl,Br,I) bipolar magnetic semiconductors first-principles calculations

Received: 14 July 2023
Revised: 06 October 2023
Accepted manuscript online: 19 October 2023

PACS:	71.38.Mx	(Bipolarons)
	75.50.Pp	(Magnetic semiconductors)
	73.20.At	(Surface states, band structure, electron density of states)

Fund: Project supported by the Taishan Scholar Program of Shandong Province, China (Grant No.ts20190939), the Independent Cultivation Program of Innovation Team of Jinan City (Grant No.2021GXRC043), the National Natural Science Foundation of China (Grant No.52173283), and the Natural Science Foundation of Shandong Province (Grant No.ZR2020QA052).

Corresponding Authors: Chang-Wen Zhang
E-mail: ss_zhangchw@ujn.edu.cn

Cite this article:

Miao-Miao Chen(陈苗苗), Sheng-Shi Li(李胜世), Wei-Xiao Ji(纪维霄), and Chang-Wen Zhang(张昌文) Two-dimensional transition metal halide PdX₂(X= F, Cl, Br, I): A promising candidate of bipolar magnetic semiconductors 2023 Chin. Phys. B 32 127103

[1] Cui Q, Liang J, Shao Z, Cui P and Yang H 2020 Phys. Rev. B 102 094425
[2] Cui Q, Zhu Y, Liang J, Cui P and Yang H 2021 Phys. Rev. B 103 085421
[3] Chen J, Guo Y, Ma C, Gong S, Zhao C, Wang T, Dong X, Jiao Z, Ma S, Xu G and An Y 2023 Phys. Rev. Appl. 19 054013
[4] 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
[5] Jia K, Dong X J, Li S S, Ji W X and Zhang C W 2023 Nanoscale 15 8395
[6] Sun H, Li S S, Ji W X and Zhang C W 2022 Phys. Rev. B 105 195112
[7] Zhang M H, Zhang C W, Wang P J and Li S S 2018 Nanoscale 10 20226
[8] 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
[9] De Groot R A, Mueller F M, Van Engen P G and Buschow K H J 1983 Phys. Rev. Lett. 50 2024
[10] Kan E, Li Z, Yang J and Hou J G 2008 J. Am. Chem. Soc. 130 4224
[11] Son Y W, Cohen M L and Louie S G 2007 Nature. 446 342
[12] Du A, Sanvito S and Smith S C 2021 Phys. Rev. Lett. 108 197207
[13] Wang L, Cai Z, Wang J, Lu J, Luo G, Lai L, Zhou J, Qin R, Gao Z, Yu D, Li G, Mei W N and Sanvito S 2008 Nano Lett. 8 3640
[14] Wu B, Song Y L, Ji W X, Wang P J, Zhang S F and Zhang C W 2023 Phys. Rev. B 107 214419
[15] Kan E, Hu W, Xiao C, Lu R, Deng K, Yang J and Su H 2012 J. Am. Chem. Soc. 134 5718
[16] Zhou J and Sun Q 2011 J. Am. Chem. Soc. 133 15113
[17] Zhang M H, Zhang S F, Wang P J and Zhang C W 2020 Nanoscale 12 3950
[18] Yue Z, Li Z, Sang L and Wang X 2020 Small 16 1905155
[19] Li X, Wu X, Li Z, Yang J and Hou J G 2012 Nanoscale 4 5680
[20] Li X and Yang J 2013 Phys. Chem. Chem. Phys. 15 15793
[21] Li J, Li X and Yang J 2022 Fundamental Research 2 511
[22] Zhao Y, Zhang J, Yuan S and Chen Z 2019 Adv. Funct. Mater. 29 1901420
[23] Sun Y, Zhuo Z and Wu X 2018 J. Mater. Chem. C 6 11401
[24] Han Y T, Ji W X, Wang P J, Li Ping and Zhang C W 2023 Nanoscale 15 6830
[25] Zhang J, Zhao B, Ma C and Yang Z 2021 Phys. Rev. B 103 075433
[26] Aminzadeh H and Nasresfahani Sh 2022 Appl. Surf. Sci. 581 152338
[27] Wu Z, Cheng X and Zhang H 2023 J. Magn. Magn. Mater. 566 170310
[28] Abdurakhmanova N, Tseng T C, Langner A, Kley C S, Sessi V, Stepanow S and Kern K 2013 Phys. Rev. Lett. 110 027202
[29] Baibich M N, Broto J M, Fert A, Van Dau F N, Petroff F, Etienne P, Creuzet G, Friederich A and Chazelas J 1988 Phys. Rev. Lett. 61 2472
[30] Li Y, Deng J, Zhang Y F, Jin X, Dong W H, Sun J T, Pan J and Du S 2023 NPJ Comput. Mater. 9 50
[31] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[32] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[33] Kresse G and Hafner J 1994 Phys. Rev. B 49 14251
[34] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[35] Calderon C E, Plata J J, Toher C, Oses C, Levy O, Fornari M, Natan A, Mehl M J, Hart G, Buongiorno Nardelli M and Curtarolo S 2015 Comput. Mater. Sci. 108 233
[36] Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505
[37] Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
[38] Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[39] Grimme S 2006 J. Comput. Chem. 27 1787
[40] Bučko T, Hafner J, Lebégue S and Ángyán J G 2010 J. Phys. Chem. A 114 11814
[41] Wang V, Xu N, Liu J C, Tang G and Geng W T 2021 Comput. Phys. Commun. 267 108033
[42] Liu L, Ren X, Xie J, Cheng B, Liu W, An T, Qin H and Hu J 2019 Appl. Surf. Sci. 480 300
[43] Bolen E, Deligoz E and Ozisik H 2021 Solid. State. Commun 327 114223
[44] Hoat D M, Vu T V, Obeid M M and Jappor H R 2019 Superlattices Microstruct. 130 354
[45] Naseri M, Hoat D M, Salehi K and Amirian S 2020 J. Mol. Graph. Model 95 107501
[46] Zhang Y, Hou B, Wu Y, Chen Y, Xia Y, Mei H, Kong M, Peng L, Shao H, Cao J, Liu W, Zhu H and Zhang H 2022 Mater. Today Phys. 22 100604
[47] Ran R, Cheng C, Zeng Z Y, Chen X R and Chen Q F 2019 Philosophical Magazine 99 1277
[48] Peng B, Mei H, Zhang H, Shao H, Xu K, Ni G, Jin Q, Soukoulis C M and Zhu H 2019 Inorg. Chem. Front. 6 920
[49] Zhidkov I S, Akbulatov A F, Poteryaev A I, Kukharenko A I, Rasmetyeva A V, Frolova L A, Troshin P A and Kurmaev E Z 2023 Coatings 13 784
[50] Lu F, Wang W, Luo X, Xie X, Cheng Y, Dong H, Liu H and Wang W H 2016 Appl. Phys. Lett. 108 132104
[51] Meng R and Houssa M 2023 Sci. Rep. 13 11521
[52] Yagmurcukardes M, Peeters F M and Sahin H 2018 Phys. Rev. B 98 85431
[53] Parlinski K, Li Z Q and Kawazoe Y 1997 Phys. Rev. Lett. 78 4063
[54] Blonsky M N, Zhuang H L, Singh A K and Hennig R G 2015 ACS Nano 9 9885
[55] Andrew R C, Mapasha R E, Ukpong A M and Chetty N 2012 Phys. Rev. B 85 125428
[56] Weiss A 1964 Ber. Bunsenges. Phys. Chem. 68 996
[57] Becke A D and Edgecombe K E 1990 J. Chem. Phys. 92 5397
[58] Savin A, Jepsen O, Flad J, Andersen O K, Preuss H and Von Schnering H G 1992 Angew. Chem. Int. Ed. 31 187
[59] Savin A, Nesper R, Wengert S and Fässler T F 1997 Angew. Chem. Int. Ed. 36 1808
[60] Hernández-Trujillo J and Bader R F W 2000 J. Phys. Chem. A 104 1779
[61] Deng J, Guo J, Hosono H, Ying T and Chen X 2021 Phys. Rev. Mater. 5 034005
[62] Kosterlitz J M and Thouless D J 1973 J. Phys. C: Solid State Phys. 6 1181
[63] Ding W, Zhu J, Wang Z, Gao Y, Xiao D, Gu Y, Zhang Z and Zhu W 2017 Nat. Commun. 8 14956
[64] Soleimani M and Pourfath M 2020 Nanoscale 12 22688

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Two-dimensional transition metal halide PdX2(X= F, Cl, Br, I): A promising candidate of bipolar magnetic semiconductors

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Two-dimensional transition metal halide PdX₂(X= F, Cl, Br, I): A promising candidate of bipolar magnetic semiconductors