1. College of Computer, National University of Defense Technology, Changsha 410073, China 2. National Supercomputer Center in Tianjin, Tianjin 300457, China 3. Department of Physics, Yantai University, Yantai 264005, China 4. School of Materials Science and Engineering, Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Nankai University, Tianjin 300350, China
First-principles computations are performed to investigate phosphorene monolayers doped with 30 metal and nonmetal atoms. The binding energies indicate the stability of all doped configurations. Interestingly, the magnetic atom Co doping induces the absence of the magnetism while the magnetism is realized in phosphorene with substitutional doping of nonmagnetic atoms (O, S, Se, Si, Br, and Cl). The magnetic moment of transition metal (TM)-doped systems is suppressed in the range of 1.0-3.97 μB. The electronic properties of the doped systems are modulated differently; O, S, Se, Ni, and Ti doped systems become spin semiconductors, while V doping makes the system a half metal. These results demonstrate potential applications of functionalized phosphorene with external atoms, in particular to spintronics and dilute magnetic semiconductors.
A. H. Castro Neto, F. Guinea, N. M. R. Peres, K. S. Novoselov, and A. K. Geim, The electronic properties of graphene, Rev. Mod. Phys. 81(1), 109 (2009) https://doi.org/10.1103/RevModPhys.81.109
Y. Wu, Y. M. Lin, A. A. Bol, K. A. Jenkins, F. Xia, D. B. Farmer, Y. Zhu, and P. Avouris, High-frequency, scaled graphene transistors on diamond-like carbon, Nature 472(7341), 74 (2011) https://doi.org/10.1038/nature09979
5
H. Liu, A. T. Neal, Z. Zhu, Z. Luo, X. Xu, D. Tománek, and P. D. Ye, Phosphorene: An unexplored 2D semiconductor with a high hole mobility, ACS Nano 8(4), 4033 (2014) https://doi.org/10.1021/nn501226z
6
K. F. Mak, C. Lee, J. Hone, J. Shan, and T. F. Heinz, Atomically thin MoS2: A new direct-gap semiconductor, Phys. Rev. Lett. 105(13), 136805 (2010) https://doi.org/10.1103/PhysRevLett.105.136805
7
A. Splendiani, L. Sun, Y. B. Zhang, T. S. Li, J. Kim, C. Y. Chim, G. Galli, and F. Wang, Emerging photoluminescence in monolayer MoS2, Nano Lett. 10(4), 1271 (2010) https://doi.org/10.1021/nl903868w
T. Nishii, Y. Maruyama, T. Inabe, and I. Shirotani, Synthesis and characterization of black phosphorus intercalation compounds, Synth. Met. 18(1–3), 559 (1987) https://doi.org/10.1016/0379-6779(87)90940-4
10
L. Li, Y. Yu, G. J. Ye, Q. Ge, X. Ou, H. Wu, D. Feng, X. H. Chen, and Y. Zhang, Black phosphorus field-effect transistors, Nat. Nanotechnol. 9(5), 372 (2014) https://doi.org/10.1038/nnano.2014.35
L. Shulenburger, A. D. Baczewski, Z. Zhu, J. Guan, and D. Tománek, The nature of the interlayer interaction in bulk and few-layer phosphorus, Nano Lett. 15(12), 8170 (2015) https://doi.org/10.1021/acs.nanolett.5b03615
13
T. Low, R. Rold’an, H. Wang, F. N. Xia, P. Avouris, L. M. Moreno, and F. Guinea, Plasmons and screening in monolayer and multilayer black phosphorus, Phys. Rev. Lett. 113(10), 106802 (2014) https://doi.org/10.1103/PhysRevLett.113.106802
14
A. S. Rodin, A. Carvalho, and A. H. Castro Neto, Straininduced gap modification in black phosphorus, Phys. Rev. Lett. 112(17), 176801 (2014) https://doi.org/10.1103/PhysRevLett.112.176801
15
X. Ling, H. Wang, S. Huang, F. Xia, and M. S. Dresselhaus, The renaissance of black phosphorus, Proc. Natl. Acad. Sci. USA 112(15), 4523 (2015) https://doi.org/10.1073/pnas.1416581112
16
J. Qiao, X. Kong, Z. Hu, F. Yang, and W. Ji, Highmobility transport anisotropy and linear dichroism in fewlayer black phosphorus, Nat. Commun. 5(1), 4475 (2014) https://doi.org/10.1038/ncomms5475
17
F. Xia, H. Wang, and Y. Jia, Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics, Nat. Commun. 5(1), 4458 (2014) https://doi.org/10.1038/ncomms5458
18
R. Schuster, J. Trinckauf, C. Habenicht, M. Knupfer, and B. Büchner, Anisotropic particle-hole excitations in black phosphorus, Phys. Rev. Lett. 115(2), 026404 (2015) https://doi.org/10.1103/PhysRevLett.115.026404
19
J. Kim, S. S. Baik, S. H. Ryu, Y. Sohn, S. Park, B. G. Park, J. Denlinger, Y. Yi, H. J. Choi, and K. S. Kim, Observation of tunable band gap and anisotropic Dirac semimetal state in black phosphorus, Science 349(6249), 723 (2015) https://doi.org/10.1126/science.aaa6486
J. W. Jiang and H. S. Park, Negative Poisson’s ratio in single-layer black phosphorus, Nat. Commun. 5(1), 4727 (2014) https://doi.org/10.1038/ncomms5727
22
K. Sato, L. Bergqvist, J. Kudrnovský, P. H. Dederichs, O. Eriksson, I. Turek, B. Sanyal, G. Bouzerar, H. Katayama-Yoshida, V. A. Dinh, T. Fukushima, H. Kizaki, and R. Zeller, First-principles theory of dilute magnetic semiconductors, Rev. Mod. Phys. 82(2), 1633 (2010) https://doi.org/10.1103/RevModPhys.82.1633
23
Z. F. Wang, S. Jin, and F. Liu, Spatially separated spin carriers in spin-semiconducting graphene nanoribbons, Phys. Rev. Lett. 111(9), 096803 (2013) https://doi.org/10.1103/PhysRevLett.111.096803
24
Y. C. Zhao and J. Ni, Spin-semiconducting properties in silicene nanoribbons, Phys. Chem. Chem. Phys. 16(29), 15477 (2014) https://doi.org/10.1039/C4CP01549E
25
M. I. Katsnelson, V. Yu. Irkhin, L. Chioncel, A. I. Lichtenstein, and R. A. de Groot, Half-metallic ferromagnets: From band structure to many-body effects, Rev. Mod. Phys. 80(2), 315 (2008) https://doi.org/10.1103/RevModPhys.80.315
D. D. Awschalom and M. E. Flatte, Challenges for semiconductor spintronics, Nat. Phys. 3(3), 153 (2007) https://doi.org/10.1038/nphys551
28
H. T. Wang, Q. X. Wang, Y. C. Cheng, K. Li, Y. B. Yao, Q. Zhang, C. Z. Dong, P. Wang, U. Schwingenschlögl, W. Yang, and X. X. Zhang, Doping monolayer graphene with single atom substitutions, Nano Lett. 12(1), 141 (2012) https://doi.org/10.1021/nl2031629
29
A. V. Krasheninnikov, P. O. Lehtinen, A. S. Foster, P. Pyykkö, and R. M. Nieminen, Embedding transitionmetal atoms in graphene: Structure, bonding, and magnetism, Phys. Rev. Lett. 102(12), 126807 (2009) https://doi.org/10.1103/PhysRevLett.102.126807
30
R. Wang, X. G. Ren, Z. Yan, L. J. Jiang, W. E. I. Sha, and C. G. Shan, Graphene based functional devices: A short review, Front. Phys. 14(1), 13603 (2019) https://doi.org/10.1007/s11467-018-0859-y
31
Z. N. Ma, J. B. Zhuang, X. Zhang, and Z. Zhou, SiP monolayers: New 2D structures of group IV–V compounds for visible-light photohydrolytic catalysts, Front. Phys. 13(3), 138104 (2018) https://doi.org/10.1007/s11467-018-0760-8
32
F. M. Xu, Z. Z. Yu, Z. R. Gong, and H. Jin, Firstprinciples study on the electronic and transport properties of periodically nitrogen-doped graphene and carbon nanotube superlattices, Front. Phys. 12(4), 127306 (2017) https://doi.org/10.1007/s11467-017-0650-5
G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59(3), 1758 (1999) https://doi.org/10.1103/PhysRevB.59.1758
X. H. Peng, Q. Wei, and A. Copple, Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene, Phys. Rev. B 90(8), 085402 (2014) https://doi.org/10.1103/PhysRevB.90.085402
39
S. Das, W. Zhang, M. Demarteau, A. Hoffmann, M. Dubey, and A. K. Roelofs, Tunable transport gap in phosphorene, Nano Lett. 14(10), 5733 (2014) https://doi.org/10.1021/nl5025535
40
K. T. Chan, J. Neaton, and M. L. Cohen, First-principles study of metal adatom adsorption on graphene, Phys. Rev. B 77(23), 235430 (2008) https://doi.org/10.1103/PhysRevB.77.235430
41
T. T. Tung, F. Alotaibi, M. J. Nine, R. Silva, D. N. H. Tran, I. Janowska, and D. Losic, Engineering of highly conductive and ultra-thin nitrogen-doped graphene films by combined methods of microwave irradiation, ultrasonic spraying and thermal annealing, Chem. Eng. J. 338, 764 (2018) https://doi.org/10.1016/j.cej.2018.01.085
42
D. Mombrú, R. Faccio, and A. W. Mombru, Possible causes for rippling in a multivacancy graphene system, Int. J. Quantum Chem. 118(7), e25529 (2018) https://doi.org/10.1002/qua.25529
