Effect of point defects on electronic and magnetic properties of single-layer SiO

References

• K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dubonos, I.V. Grigorieva and A.A. Firsov, Electric field effect in atomically thin carbon films, Science 306 (2004), pp. 666–669. doi: 10.1126/science.1102896
   PubMed Web of Science ®Google Scholar
• K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, M.I. Katsnelson, I.V. Grigorieva, S.V. Dubonos and A.A. Firsov, Two-dimensional gas of massless dirac fermions in graphene, Nature (London) 438 (2005), pp. 197–200. doi: 10.1038/nature04233
   PubMed Web of Science ®Google Scholar
• Z. Zhu and D. Tomanek, Semiconducting layered blue phosphorus: A computational study, Phys. Rev. Lett. 112 (2014), p. 176802.
   PubMed Web of Science ®Google Scholar
• X. Peng, Q. Wei and A. Copple, Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene, Phys. Rev. B 90 (2014), p. 085402. doi: 10.1103/PhysRevB.90.085402
   Web of Science ®Google Scholar
• Y. Aierken, D. Cakir, C. Sevik and F.M. Peeters, Thermal properties of black and blue phosphorenes from a first-principles quasiharmonic approach, Phys. Rev. B 92 (2015), p. 081408.
   Web of Science ®Google Scholar
• D. Cakir, C. Sevik and F.M. Peeters, Significant effect of stacking on the electronic and optical properties of few-layer black phosphorus, Phys. Rev. B 92 (2015), p. 165406. doi: 10.1103/PhysRevB.92.165406
   Web of Science ®Google Scholar
• Y. Maruyama, S. Suzuki, K. Kobayashi and S. Tanuma, Synthesis and some properties of black phosphorus single crystals, Physica B+C 105 (1981), pp. 99–102. doi: 10.1016/0378-4363(81)90223-0
   Google Scholar
• C. Kamal and M. Ezawa, Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems, Phys. Rev. B 91 (2015), p. 085423. doi: 10.1103/PhysRevB.91.085423
   Web of Science ®Google Scholar
• D. Kecik, E. Durgun and S. Ciraci, Stability of single-layer and multilayer arsenene and their mechanical and electronic properties, Phys. Rev. B 94 (2016), p. 205409.
   Web of Science ®Google Scholar
• D. Kecik, E. Durgun and S. Ciraci, Optical properties of single-layer and bilayer arsenene phases, Phys. Rev. B 94 (2016), p. 205410.
   Web of Science ®Google Scholar
• H.S. Tsai, S.W. Wang, C.H. Hsiao, C.W. Chen, H. Ouyang, Y.L. Chueh, H.C. Kuo and J.H. Liang, Direct synthesis and practical bandgap estimation of multilayer arsenene nanoribbons, Chem. Mater. 28 (2016), pp. 425–429. doi: 10.1021/acs.chemmater.5b04949
   Web of Science ®Google Scholar
• E. Akturk, O. Üzengi Akturk and S. Ciraci, Single and bilayer bismuthene: Stability at high temperature and mechanical and electronic properties, Phys. Rev. B 94 (2016), p. 014115. doi: 10.1103/PhysRevB.94.014115
   Web of Science ®Google Scholar
• V. Ongun Ozçelik, O. Üzengi Akturk, E. Durgun and S. Ciraci, Prediction of a two-dimensional crystalline structure of nitrogen atoms, Phys. Rev. B 92 (2015), p. 125420.
   Web of Science ®Google Scholar
• Z. Zhu, J. Guan and D. Tomanek, Strain-induced metal-semiconductor transition in monolayers and bilayers of gray arsenic: A computational study, Phys. Rev. B 91 (2015), p. 161404.
   Web of Science ®Google Scholar
• B. Liu, M. Kŏpf, A.N. Abbas, X. Wang, Q. Guo, Y. Jia, F. Xia, R. Weihrich, F. Bachhuber, F. Pielnhofer, H. Wang, R. Dhall, S. Cronin, M. Ge, X. Fang, T. Nilges and C. Zhou, Black arsenic phosphorus: Layered anisotropic infrared semiconductors with highly tunable compositions and properties, Adv. Mater. 27 (2015), pp. 4423–4429. doi: 10.1002/adma.201501758
   PubMed Web of Science ®Google Scholar
• Z.H. Benam, H. Arkin and E. Akturk, Point defects in buckled and asymmetric washboard phases of arsenic phosphorus: A first principles study, Comput. Mater. Sci. 140 (2017), pp. 290–298. doi: 10.1016/j.commatsci.2017.09.002
   Web of Science ®Google Scholar
• O. Üzengi Akturk, V. Ongun Ozçelik and S. Ciraci, Single-layer crystalline phases of antimony: Antimonenes, Phys. Rev. B 91 (2015), p. 235446.
   Web of Science ®Google Scholar
• S. Zhang, Z. Yan, Y. Li, Z. Chen and H. Zeng, Atomically thin arsenene and antimonene: Semimetal semiconductor and indirect direct band-gap transitions, Angew. Chem. Int. Ed. 54 (2015), pp. 3112–3115. doi: 10.1002/anie.201411246
   PubMed Web of Science ®Google Scholar
• G. Wang, R. Pandey and S.P. Karna, Atomically thin group V elemental films: Theoretical investigations of antimonene allotropes, ACS Appl. Mater. Interfaces 7(21) (2015), pp. 11490–11496. doi: 10.1021/acsami.5b02441
   PubMed Web of Science ®Google Scholar
• S. Narita, Y. Akahama, Y. Tsukiyama, K. Muro, S. Mori, S. Endo, M. Taniguchi, M. Seki, S. Suga, A. Mikuni and H. Kanzaki, Electrical and optical properties of black phosphorus single crystals, Physica B+C 117–118 (1983), pp. 422–424. doi: 10.1016/0378-4363(83)90547-8
   Google Scholar
• Y. Ding and Y. Wang, Structural, electronic, and magnetic properties of adatom adsorptions on black and blue phosphorene: A first-principles study, J. Phys. Chem. C 119 (2015), pp. 10610–10622. doi: 10.1021/jp5114152
   Web of Science ®Google Scholar
• H. Liu, A.T. Neal, Z. Zhu, Z. Luo, X. Xu, D. Tomanek and P.D. Ye, Phosphorene: An unexplored 2D semiconductor with a high hole mobility, ACS Nano 8 (2014), pp. 4033–4041. doi: 10.1021/nn501226z
   PubMed Web of Science ®Google Scholar
• 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 (2014), pp. 372–377. doi: 10.1038/nnano.2014.35
   PubMed Web of Science ®Google Scholar
• T. Low, A.S. Rodin, A. Carvalho, Y. Jiang, H. Wang, F. Xia and A.H. Castro Neto, Tunable optical properties of multilayer black phosphorus thin films, Phys. Rev. B 90 (2014), p. 075434.
   Web of Science ®Google Scholar
• C. Kamal, A. Chakrabarti and M. Ezawa, Direct band gaps in group IV–VI monolayer materials: Binary counterparts of phosphorene, Phys. Rev. B: Condens. Matter Mater. Phys. 93 (2016), p. 125428. doi: 10.1103/PhysRevB.93.125428
   Web of Science ®Google Scholar
• J.-H. Yang, Y. Zhang, W-J. Yin, X.G. Gong, B.I. Yakobson and S-H. Wei, Two-dimensional SiS layers with promising electronic and optoelectronic properties: Theoretical prediction, Nano Lett. 16(2) (2016), pp. 1110–1117. doi: 10.1021/acs.nanolett.5b04341
   PubMed Web of Science ®Google Scholar
• H. Wang and X. Qian, Two-dimensional multiferroics in monolayer group IV monochalcogenides, 2D Mater. 4 (2017), p. 1.
   Google Scholar
• L.-C. Zhang, G. Qin, W.-Z. Fang, H.-J. Cui, Q.-R. Zheng, Q.-B. Yan and G. Su, Tinselenidene: A two-dimensional auxetic material with ultralow lattice thermal conductivity and ultrahigh hole mobility, Sci. Rep. 6 (2016), p. 19830. doi: 10.1038/srep19830
   PubMed Web of Science ®Google Scholar
• Z-Y Hu, K-Y. Li, Y. Lu, Y. Huang and X-H Shao, High thermoelectric performances of monolayer snSe allotropes, Nanoscale 9 (2017), pp. 16093–16100. doi: 10.1039/C7NR04766E
   PubMed Web of Science ®Google Scholar
• F. Li, X. Liu, Y. Wang and Y. Li, Germanium monosulfide monolayer: A novel two-dimensional semiconductor with a high carrier mobility, J. Mater. Chem. C 4 (2016), pp. 2155–2159. doi: 10.1039/C6TC00454G
   Web of Science ®Google Scholar
• Y. Hu, S. Zhang, S. Sun, M. Xie, B. Cai and H. Zeng, GeSe monolayer semiconductor with tunable direct band gap and small carrier effective mass, Appl. Phys. Lett. 107 (2015), p. 122107.
   Web of Science ®Google Scholar
• S. Zhang, S. Liu, S. Huang, B. Cai, M Xie, L. Qu, Y. Zou and Z. Hu, Structural and electronic properties of atomically thin germanium selenide polymorphs, Sci. China Mater. 58 (2015), pp. 929–935. doi: 10.1007/s40843-015-0107-5
   Web of Science ®Google Scholar
• F. Ersan, E. Akturk and S. Crac, Interaction of adatoms and molecules with single-layer arsenene phases, J. Phys. Chem. C 120 (2016), pp. 14345–14355. doi: 10.1021/acs.jpcc.6b02439
   Web of Science ®Google Scholar
• H. Arkin and E. Akturk, Investigation of adatom adsorption on single layer buckled germanium selenide, Appl. Surf. Sci. 390 (2016), pp. 185–189. doi: 10.1016/j.apsusc.2016.08.058
   Web of Science ®Google Scholar
• F. Ersan, H. Arkin and E. Akturk, The effect of vacancies and the substitution of p-block atoms on single-layer buckled germanium selenide, RSC Adv. 7 (2017), pp. 37815–37822. doi: 10.1039/C7RA05099B
   Web of Science ®Google Scholar
• O. Uzengi Akturk, E. Akturk and S. Ciraci, Effects of adatoms and physisorbed molecules on the physical properties of antimonene, Phys. Rev. B 93 (2016), p. 035450. doi: 10.1103/PhysRevB.93.035450
   Web of Science ®Google Scholar
• B. Onat, L. Hallioglu, S. Ipek and E. Durgun, Tuning electronic properties of monolayer hexagonal boron phosphide with group III, IV, V dopants, J. Phys. Chem. C 121 (2017), pp. 4583–4592. doi: 10.1021/acs.jpcc.6b10334
   Google Scholar
• Y. Kadioglu, S.B. Kilic, S. Demirci, O. Aktrk, E. Aktrk and S. Ciraci, Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects, Phys. Rev. B 96 (2017), p. 245424. doi: 10.1103/PhysRevB.96.245424
   Web of Science ®Google Scholar
• Y. Kadioglu, O. Aktrk, E. Aktrk and S. Ciraci, Functionalization of single-layer nitrogene by vacancy, adatoms, and molecules, J. Phys. Chem. C 121(11) (2017), pp. 6329–6338. doi: 10.1021/acs.jpcc.6b11705
   Web of Science ®Google Scholar
• S. Majidi, A. Achour, D.P. Rai, P. Nayebi, S. Solaymani, N.B. Nezafat and S.M. Elahi, Effect of point defects on the electronic density states of snC nanosheets: First-principles calculations, Results Phys. 7 (2017), pp. 3209–3215. doi: 10.1016/j.rinp.2017.08.049
   Web of Science ®Google Scholar
• W. Kohn and L.J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. 140 (1965), pp. A1133–A1138. doi: 10.1103/PhysRev.140.A1133
   Web of Science ®Google Scholar
• P.E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50 (1994), p. 17953. doi: 10.1103/PhysRevB.50.17953
   PubMed Web of Science ®Google Scholar
• J.P. Perdew, K. Burke and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996), p. 3865. doi: 10.1103/PhysRevLett.77.3865
   PubMed Web of Science ®Google Scholar
• S. Grimme, Semiemprical GGA-type density functional constructed with a long-range dispersion correction, J. Comput. Chem. 27 (2006), pp. 1787–1799. doi: 10.1002/jcc.20495
   PubMed Web of Science ®Google Scholar
• G. Kresse and J. Furthmuller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B: Condens. Matter Mater. Phys. 54 (1996), pp. 11169–11186. doi: 10.1103/PhysRevB.54.11169
   PubMed Web of Science ®Google Scholar
• G. Kresse and J. Furthmuller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6 (1996), pp. 15–50. doi: 10.1016/0927-0256(96)00008-0
   Web of Science ®Google Scholar
• H.J. Monkhorst and J.D. Pack, On special points for Brillouin zone integrations, Phys. Rev. B 13 (1976), p. 5188. doi: 10.1103/PhysRevB.13.5188
   Web of Science ®Google Scholar
• C.G. Broyden, The convergence of a class of double-rank minimization algorithms 1. General considerations, J. Inst. Math. Appl. 6 (1970), pp. 76–90. doi: 10.1093/imamat/6.1.76
   Google Scholar
• J. Heyd, G.E. Scuseria and M. Ernzerhof, Hybrid functionals based on a screened coulomb potential, J. Chem. Phys. 118 (2003), p. 8207. doi: 10.1063/1.1564060
   Web of Science ®Google Scholar
• A. Togo and I. Tanaka, First principles phonon calculations in materials science, Scr. Mater. 180 (2015), pp. 1–5. doi: 10.1016/j.scriptamat.2015.07.021
   Google Scholar
• K. Momma and F. Izumi, VESTA3 for three-dimensional visualization of crystal, volumetric and morphology data, J. Appl. Crystallogr. 44 (2011), pp. 1272–1276. doi: 10.1107/S0021889811038970
   Web of Science ®Google Scholar
• M. Elahi, K. Khaliji, S.M. Tabatabaei, M. Pourfath and R. Asgari, Modulation of electronic and mechanical properties of phosphorene through strain, Phys. Rev. B 91 (2015), p. 115412. doi: 10.1103/PhysRevB.91.115412
   Web of Science ®Google Scholar