1. School of Physics and Electronics, and Hunan Key Laboratory for Super-Microstructure and Ultrafast Process, and Hunan Key Laboratory of Nanophotonics and Devices, Central South University, Changsha 410083, China 2. School of Physics and Technology, Xinjiang University, Urumqi 830046, China 3. State Key Laboratory of Powder Metallurgy, and Powder Metallurgy Research Institute, Central South University, Changsha 410083, China
Materials with large intrinsic valley splitting and high Curie temperature are a huge advantage for studying valleytronics and practical applications. In this work, using first-principles calculations, a new Janus TaNF monolayer is predicted to exhibit excellent piezoelectric properties and intrinsic valley splitting, resulting from the spontaneous spin polarization, the spatial inversion symmetry breaking and strong spin−orbit coupling (SOC). TaNF is also a potential two-dimensional (2D) magnetic material due to its high Curie temperature and large magnetic anisotropy energy. The effective control of the band gap of TaNF can be achieved by biaxial strain, which can transform TaNF monolayer from semiconductor to semi-metal. The magnitude of valley splitting at the CBM can be effectively tuned by biaxial strain due to the changes of orbital composition at the valleys. The magnetic anisotropy energy (MAE) can be manipulated by changing the energy and occupation (unoccupation) states of d orbital compositions through biaxial strain. In addition, Curie temperature reaches 373 K under only −3% biaxial strain, indicating that Janus TaNF monolayer can be used at high temperatures for spintronic and valleytronic devices.
. [J]. Frontiers of Physics, 2023, 18(5): 53302.
Guibo Zheng, Shuixian Qu, Wenzhe Zhou, Fangping Ouyang. Janus monolayer TaNF: A new ferrovalley material with large valley splitting and tunable magnetic properties. Front. Phys. , 2023, 18(5): 53302.
R. Schaibley J., Yu H., Clark G., Rivera P., S. Ross J., L. Seyler K., Yao W., Xu X.. Valleytronics in 2D materials. Nat. Rev. Mater., 2016, 1(11): 16055 https://doi.org/10.1038/natrevmats.2016.55
2
P. Feng Y., Shen L., Yang M., Wang A., Zeng M., Wu Q., Chintalapati S., R. Chang C.. Prospects of spintronics based on 2D materials. Wiley Interdiscip. Rev. Comput. Mol. Sci., 2017, 7(5): e1313 https://doi.org/10.1002/wcms.1313
3
Y. Wang Y., P. Li F., Wei W., B. Huang B., Dai Y.. Interlayer coupling effect in van der Waals heterostructures of transition metal dichalcogenides. Front. Phys., 2021, 16(1): 13501 https://doi.org/10.1007/s11467-020-0991-3
4
Y. Gao P., Gao B., H. Lu S., Lv J., C. Wang Y., M. Ming Y.. Structure search of two-dimensional systems using CALYPSO methodology. Front. Phys., 2022, 17(2): 23203 https://doi.org/10.1007/s11467-021-1109-2
5
Z. Lu H., Yao W., Xiao D., Q. Shen S.. Intervalley scattering and localization behaviors of spin-valley coupled Dirac fermions. Phys. Rev. Lett., 2013, 110(1): 016806 https://doi.org/10.1103/PhysRevLett.110.016806
6
L. Sanchez O., Ovchinnikov D., Misra S., Allain A., Kis A.. Valley polarization by spin injection in a light-emitting van der Waals heterojunction. Nano Lett., 2016, 16(9): 5792 https://doi.org/10.1021/acs.nanolett.6b02527
7
Zhou W., Chen J., Yang Z., Liu J., Ouyang F.. Geometry and electronic structure of monolayer, bilayer, and multilayer Janus WSSe. Phys. Rev. B, 2019, 99(7): 075160 https://doi.org/10.1103/PhysRevB.99.075160
8
C. Zhou Z., Y. Yang F., Wang S., Wang L., F. Wang S., Wang C., Xie Y., Liu Q.. Emerging of two-dimensional materials in novel memristor. Front. Phys., 2022, 17(2): 23204 https://doi.org/10.1007/s11467-021-1114-5
9
X. Wen J.Wang H.J. Chen H.Z. Deng S.S. Xu N., Room-temperature strong coupling between dipolar plasmon resonance in single gold nanorod and two-dimensional excitons in monolayer WSe2, Chin. Phys. B 27 09610 (2018)
10
P. Liu Y., J. Gao Y., Y. Zhang S., Yu J, W. Liu He. Valleytronics in transition metal dichalcogenides materials. Nano Res., 2019, 12: 2695 https://doi.org/10.1007/s12274-019-2497-2
11
Li X., Luo N., Chen Y., Zou X., Zhu H.. Real-time observing ultrafast carrier and phonon dynamics in colloidal tin chalcogenide van der Waals nanosheets. J. Phys. Chem. Lett., 2019, 10(13): 3750 https://doi.org/10.1021/acs.jpclett.9b01470
12
X. Nguyen P., K. Tse W.. Photoinduced anomalous Hall effect in two-dimensional transition metal dichalcogenides. Phys. Rev. B, 2021, 103(12): 125420 https://doi.org/10.1103/PhysRevB.103.125420
13
Peng R., Ma Y., Zhang S., Huang B., Dai Y.. Valley polarization in Janus single-layer MoSSe via magnetic doping. J. Phys. Chem. Lett., 2018, 9(13): 3612 https://doi.org/10.1021/acs.jpclett.8b01625
14
T. Nguyen L., P. Dhakal K., Lee Y., Choi W., D. Nguyen T., Hong C., H. Luong D., M. Kim Y., Kim J., Lee M., Choi T., J. Heinrich A., H. Kim J., Lee D., L. Duong D., H. Lee Y.. Spin-selective hole–exciton coupling in a v-doped WSe2 ferromagnetic semiconductor at room temperature. ACS Nano, 2021, 15(12): 20267 https://doi.org/10.1021/acsnano.1c08375
15
Zhou W., Yang Z., Li A., Long M., Ouyang F.. Spin and valley splittings in Janus monolayer WSSe on a MnO(111) surface: Large effective Zeeman field and opening of a helical gap. Phys. Rev. B, 2020, 101(4): 045113 https://doi.org/10.1103/PhysRevB.101.045113
16
Zhao X., Liu F., Ren J., Qu F.. Valleytronic and magneto-optical properties of Janus and conventional TiBrI/CrI3 and TiX2/CrI3 (X = Br, I) heterostructures. Phys. Rev. B, 2021, 104(8): 085119 https://doi.org/10.1103/PhysRevB.104.085119
17
D. Zhu X., Q. Chen Y., Liu Z., L. Han Y., H. Qiao Z.. Valley-polarized quantum anomalous Hall effect in van der Waals heterostructures based on monolayer jacutingaite family materials. Front. Phys., 2023, 18(2): 23302 https://doi.org/10.1007/s11467-022-1228-4
18
B. Zheng G., Zhang B., M. Duan W. Z. Zhou H., P. Ouyang F.. Magnetic proximity controlled Rashba and valley splittings in monolayer Janus ZrNX/VTe2 (X = Br, I) heterostructure. Physica E, 2023, 148: 115616 https://doi.org/10.1016/j.physe.2022.115616
19
J. Zou C., X. Cong C., Z. Shang J., Zhao C., Eginligil M., S. Wu L., Chen Y., B. Zhang H., Feng S., Zhang J., Zeng H., Huang W., Yu T.. Probing magnetic-proximity-effect enlarged valley splitting in monolayer WSe2 by photoluminescence. Nano Res., 2018, 11: 6252 https://doi.org/10.1007/s12274-018-2148-z
20
Y. Tong W., J. Gong S., Wan X., G. Duan C.. Concepts of ferrovalley material and anomalous valley Hall effect. Nat. Commun., 2016, 7(1): 13612 https://doi.org/10.1038/ncomms13612
21
W. Shen X., Y. Tong W., J. Gong S., G. Duan C.. Electrically tunable polarizer based on 2D orthorhombic ferrovalley materials. 2D Mater., 2018, 5: 011001 https://doi.org/10.1088/2053-1583/aa8d3b
22
Zhang F., Mi W., Wang X.. Tunable valley and spin splitting in 2H-VSe2/BiFeO3 (111) triferroic heterostructures. Nanoscale, 2019, 11(21): 10329 https://doi.org/10.1039/C9NR01171D
23
Zhu Y., Cui Q., Ga Y., Liang J., Yang H.. Anomalous valley Hall effect in A-type antiferromagnetic van der Waals heterostructures. Phys. Rev. B, 2022, 105(13): 134418 https://doi.org/10.1103/PhysRevB.105.134418
24
Y. Tong W., G. Duan C.. Electrical control of the anomalous valley Hall effect in antiferrovalley bilayers. npj Quantum Mater., 2017, 2: 47 https://doi.org/10.1038/s41535-017-0051-6
25
Hu H., Y. Tong W., H. Shen Y., G. Duan C.. Electrical control of the valley degree of freedom in 2D ferroelectric/antiferromagnetic heterostructures. J. Mater. Chem. C, 2020, 8(24): 8098 https://doi.org/10.1039/D0TC01680B
26
Zhang D., Li A., Chen X., Zhou W., Ouyang F., Tuning valley splitting, magnetic anisotropy of multiferroic CuMP2X6 (M = Cr, V; X = S. Se) monolayer. Phys. Rev. B, 2022, 105(8): 085408 https://doi.org/10.1103/PhysRevB.105.085408
27
Sheng K., K. Yuan H., Y. Wang Z., Monolayer gadolinium halides, GdX2 (X = F. Br): Intrinsic ferrovalley materials with spontaneous spin and valley polarizations. Phys. Chem. Chem. Phys., 2022, 24(6): 3865 https://doi.org/10.1039/D1CP05097D
28
Huang B., Liu W., Wu X., Z. Li S., Li H., Yang Z., B. Zhang W., Large spontaneous valley polarization, high magnetic transition temperature in stable two-dimensional ferrovalley YX2 (X = I. Br, and Cl). Phys. Rev. B, 2023, 107(4): 045423 https://doi.org/10.1103/PhysRevB.107.045423
29
Hu H., Y. Tong W., H. Shen Y., Wan X., G. Duan C.. Concepts of the half-valley-metal and quantum anomalous valley Hall effect. npj Comput. Mater., 2020, 6: 129 https://doi.org/10.1038/s41524-020-00397-1
30
J. Sun R., J. Lu J., W. Zhao X., C. Hu G., B. Yuan X., F. Ren J., valley polarization induced by super-exchange effects in HfNX (X = Cl Robust. Br, I)/FeCl2 two-dimensional ferrovalley heterostructures. Appl. Phys. Lett., 2022, 120(6): 063103 https://doi.org/10.1063/5.0080466
31
D. Guo S., L. Tao Y., Q. Mu W., G. Liu B.. Correlation-driven threefold topological phase transition in monolayer OsBr2. Front. Phys., 2023, 18(3): 33304 https://doi.org/10.1007/s11467-022-1243-5
32
F. Zhao Y., H. Shen Y., Hu H., Y. Tong W., G. Duan C.. Combined piezoelectricity and ferrovalley properties in Janus monolayer VClBr. Phys. Rev. B, 2021, 103(11): 115124 https://doi.org/10.1103/PhysRevB.103.115124
33
Gong C., Li L., Li Z., Ji H., Stern A., Xia Y., Cao T., Bao W., Wang C., Wang Y., Q. Qiu Z., J. Cava R., G. Louie S., Xia J., Zhang X.. Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals. Nature, 2017, 546(7657): 265 https://doi.org/10.1038/nature22060
34
Liu L., Ren X., Xie J., Cheng B., Liu W., An T., Qin H., Hu J.. Magnetic switches via electric field in BN nanoribbons. Appl. Surf. Sci., 2019, 480: 300 https://doi.org/10.1016/j.apsusc.2019.02.203
Kresse G., Furthmüller J.. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B, 1996, 54(16): 11169 https://doi.org/10.1103/PhysRevB.54.11169
Kresse G., Joubert D.. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B, 1999, 59(3): 1758 https://doi.org/10.1103/PhysRevB.59.1758
39
Dudarev S., Botton G., Savrasov S., Humphreys C., Sutton A.. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study. Phys. Rev. B, 1998, 57(3): 1505 https://doi.org/10.1103/PhysRevB.57.1505
40
J. Kulik H., Cococcioni M., A. Scherlis D., Marzari N.. Density functional theory in transition-metal chemistry: A self-consistent Hubbard U approach. Phys. Rev. Lett., 2006, 97(10): 103001 https://doi.org/10.1103/PhysRevLett.97.103001
41
J. Zhou J.Park J.Timrov I.Floris A.Cococcioni M.Marzari N.Bernardi M., Ab initio electron-phonon interactions in correlated electron systems, Phys. Rev. Lett. 127(12), 126404 (2021)
42
H. Shim J., Kang H., Lee S., M. Kim Y.. Utilization of electron-beam irradiation under atomic-scale chemical mapping for evaluating the cycling performance of lithium transition metal oxide cathodes. J. Mater. Chem. A, 2021, 9(4): 2429 https://doi.org/10.1039/D0TA10415A
43
Yang Y., Li J., Zhang C., Yang Z., Sun P., Liu S., Cao Q., insights into nitrogen-doped graphene-supported Fe Theoretical. Co, and Ni as single-atom catalysts for CO2 reduction reaction. J. Phys. Chem. C, 2022, 126(9): 4338 https://doi.org/10.1021/acs.jpcc.1c09740
N. Barnett R., Landman U.. Born−Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of (H2O)2. Phys. Rev. B, 1993, 48(4): 2081 https://doi.org/10.1103/PhysRevB.48.2081
46
Wang P., Zong Y., Liu H., Wen H., B. Wu H., B. Xia J.. Highly efficient photocatalytic water splitting and enhanced piezoelectric properties of 2D Janus group-III chalcogenides. J. Mater. Chem. C, 2021, 9(14): 4989 https://doi.org/10.1039/D1TC00318F
47
Choopani S., M. Alyörük M.. Piezoelectricity in two-dimensional aluminum, boron and Janus aluminum-boron monochalcogenide monolayers. J. Phys. D Appl. Phys., 2022, 55(15): 155301 https://doi.org/10.1088/1361-6463/ac4769
48
A. N. Duerloo K., T. Ong M., J. Reed E.. Intrinsic piezoelectricity in two-dimensional materials. J. Phys. Chem. Lett., 2012, 3(19): 2871 https://doi.org/10.1021/jz3012436
49
Dong L., Lou J., B. Shenoy V.. Large in-plane and vertical piezoelectricity in Janus transition metal dichalchogenides. ACS Nano, 2017, 11(8): 8242 https://doi.org/10.1021/acsnano.7b03313
50
K. Mohanta M., Seksaria H., De Sarkar A.. Insights into CrS2 monolayer and n-CrS2/p-HfN2 interface for low-power digital and analog nanoelectronics. Appl. Surf. Sci., 2022, 579: 152211 https://doi.org/10.1016/j.apsusc.2021.152211
51
Feng S., Mi W.. Strain and interlayer coupling tailored magnetic properties and valley splitting in layered ferrovalley 2H-VSe2. Appl. Surf. Sci., 2018, 458: 191 https://doi.org/10.1016/j.apsusc.2018.07.070
52
J. Sun R., Liu R., J. Lu J., W. Zhao X., C. Hu G., B. Yuan X., F. Ren J., switching of anomalous valley Hall effect in ferrovalley Janus 1T-CrOX (X = F Reversible. Br, I) and the multiferroic heterostructure CrOX/In2Se3. Phys. Rev. B, 2022, 105(23): 235416 https://doi.org/10.1103/PhysRevB.105.235416
53
Wang C., An Y.. Effects of strain and stacking patterns on the electronic structure, valley polarization and magnetocrystalline anisotropy of layered VTe2. Appl. Surf. Sci., 2021, 538: 148098 https://doi.org/10.1016/j.apsusc.2020.148098
54
Torun E., Sahin H., Singh S., Peeters F.. Stable half-metallic monolayers of FeCl2. Appl. Phys. Lett., 2015, 106(19): 192404 https://doi.org/10.1063/1.4921096
55
Sarkar S., Kratzer P., Magnetic exchange interactions in bilayer Cr X3 (X =Cl. Br, and I): A critical assessment of the DFT + U approach. Phys. Rev. B, 2021, 103(22): 224421 https://doi.org/10.1103/PhysRevB.103.224421
56
Xu C., J. Wang Q., Xu B., Hu J.. Effect of biaxial strain and hydrostatic pressure on the magnetic properties of bilayer CrI3. Front. Phys., 2021, 16: 53502 https://doi.org/10.1007/s11467-021-1073-x
57
Y. Yu X., Zhang X., Shi Q., C. Lei H., Xu K., D. Hosono H.. Large magnetocaloric effect in van der Waals crystal CrBr3. Front. Phys., 2019, 14: 43501 https://doi.org/10.1007/s11467-019-0883-6
58
D. Wang H.H. Lei P.Y. Mao X.Kong X.Y. Ye X. F. Wang P.Wang Y.Qin X.Meijer J.L. Zeng H., Magnetic phase transition in two-dimensional CrBr3 probed by a quantum sensor, Chin. Phys. Lett. 39 047601 (2022)
59
C. Zhong J., S. Wang M., Liu T., H. Zhao Y., Xu X., S. Zhou S., B. Han J., Gan L., Y. Zhai T.. Strain-sensitive ferromagnetic two-dimensional Cr2Te3. Nano Res., 2022, 15: 1254 https://doi.org/10.1007/s12274-021-3633-3
60
Liu M., L. Huang Y., Gou J., Liang Q., Chua R., Duan Arramel, Zhang S., L. Cai L., Yu L., Zhong X., Zhang D., T. S. Wee W.. Diverse structures and magnetic properties in nonlayered monolayer chromium selenide. J. Phys. Chem. Lett., 2021, 12(32): 7752 https://doi.org/10.1021/acs.jpclett.1c01493
