First-principles predictions on the ground structures and charge carrier mobility of two-dimensional MoOS monolayers
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: 2D Materials and Applications · Nanowire Synthesis and Applications · Ferroelectric and Negative Capacitance Devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (48)
Show source-provided references
1. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dubonos, I.V. Grigorieva, A.A. Firsov, Electric field effect in atomically thin carbon films. Science 306, 666–669 (2004)10.1126/science.1102896 ↗
2. A. Splendiani, L. Sun, Y. Zhang, T. Li, J. Kim, C.-Y. Chim, G. Galli, F. Wang, Emerging photolu minescence in monolayer MoS2. Nano Lett. 10, 1271–1275 (2010)10.1021/nl903868w ↗
3. K.F. Mak, C. Lee, J. Hone, J. Shan, T.F. Heinz, Atomically thin MoS2: a new direct-gap semicon ductor. Phys. Rev. Lett. 105, 136805 (2010)10.1103/PhysRevLett.105.136805 ↗
4. Y.T. Hsu, A. Vaezi, M. H. Fischer, E.A. Kim, Topological superconductivity in monolayer transition metal dichalcogenides. Nat. Commun. 8, 14985 (2017)
5. Q.H. Wang, K. Kalantar-Zadeh, A. Kis, J.N. Coleman, M.S. Strano, Electronics and optoelectron ics of two-dimensional transition metal dichalcogenides. Nat. Nanotechnol. 7, 699–712 (2012)10.1038/nnano.2012.193 ↗
6. M. Kan, J. Wang, X. Li, S. Zhang, Y. Li, Y. Kawazoe, Q. Sun, P. Jena, Structures and phase transition of a MoS2monolayer. J. Phys. Chem. C 118, 1515–1522 (2014)10.1021/jp4076355 ↗
7. C. Ataca, H. Sahin, S. Ciraci, Stable, single-layer MX2 transition-metal oxides and dichalcogenides in a honeycomb-like structure. J. Phys. Chem. C 116, 8983–8999 (2012)10.1021/jp212558p ↗
8. A.-Y. Lu, H. Zhu, J. Xiao, C.-P. Chuu, Y. Han, M.-H. Chiu, C.-C. Cheng, C.-W. Yang, K.-H. Wei, Y. Yang, Janus monolayers of transition metal dichalcogenides. Nat. Nanotechnol. 12, 744–749 (2017)10.1038/nnano.2017.100 ↗
9. J. Zhang, S. Jia, I. Kholmanov, L. Dong, D. Er, W. Chen, H. Guo, Z. Jin, V.B. Shenoy, L. Shi, Janus monolayer transition-metal dichalcogenides. ACS Nano 11, 8192–8198 (2017)10.1021/acsnano.7b03186 ↗
10. D.B. Trivedi, G. Turgut, Y. Qin, M.Y. Sayyad, D. Hajra, M. Howell, L. Liu, S. Yang, N.H. Patoary, H. Li, Room-temperature synthesis of 2D Janus crystals and their heterostructures. Adv. Mater. 32, 2006320 (2020)10.1002/adma.202006320 ↗
11. Y.-C. Lin, C. Liu, Y. Yu, E. Zarkadoula, M. Yoon, A.A. Puretzky, L. Liang, X. Kong, Y. Gu, A. Strasser, Low energy implantation into transition-metal dichalcogenide monolayers to form Janus structures. ACS Nano 14, 3896–3906 (2020)10.1021/acsnano.9b10196 ↗
12. R. Sant, M. Gay, A. Marty, S. Lisi, R. Harrabi, C. Vergnaud, M.T. Dau, X. Weng, J. Coraux, N. Gauthier, Synthesis of epitaxial monolayer Janus SPtSe. NPJ 2D Mater. Appl. 4, 41 (2020)10.1038/s41699-020-00175-z ↗
13. W. Shi, K. Fan, Z. Wang, Catalytic activity for the hydrogen evolution reaction of edges in Janus monolayer MoXY (X/Y= S, Se, and Te). Phys. Chem. Chem. Phys. 20, 29423–29429 (2018)10.1039/C8CP03354D ↗
14. Z. Guan, S. Ni, S. Hu, Tunable electronic and optical properties of monolayer and multilayer Janus MoSSe as a photocatalyst for solar water splitting: a first-principles study. J. Phys. Chem. C 122, 6209–6216 (2018)10.1021/acs.jpcc.8b00257 ↗
15. L. You, Y. Wang, K. Zhou, 2D pentagonal Pd-based Janus transition metal dichalcogenides for photocatalytic water splitting. Phys. Status Solidi-R 16, 2100344 (2022)10.1002/pssr.202100344 ↗
16. Y. Cui, L. Peng, L. Sun, M. Li, X. Zhang, Y. Huang, Structures, stabilities and piezoelectric properties of Janus gallium oxides and chalcogenides monolayers. J. Phys. Cond. Matt. 32, 08LT01 (2019)10.1088/1361-648X/ab538f ↗
17. Y. Guo, S. Zhou, Y. Bai, J. Zhao, Enhanced piezoelectric effect in Janus group-III chalcogenide monolayers. Appl. Phys. Lett. 110 (2017)10.1063/1.4981877 ↗
18. N.C. Frey, A. Bandyopadhyay, H. Kumar, B. Anasori, Y. Gogotsi, V.B. Shenoy, Surface-engineered MXenes: electric field control of magnetism and enhanced magnetic anisotropy. ACS Nano 13, 2831–2839 (2019)10.1021/acsnano.8b09201 ↗
19. C. Zhang, Y. Nie, S. Sanvito, A. Du, First-principles prediction of a room-temperature ferromagnetic Janus VSSe monolayer with piezoelectricity, ferroelasticity, and large valley polarization. Nano Lett. 19, 1366–1370 (2019)10.1021/acs.nanolett.8b05050 ↗
20. H.C. Koo, S.B. Kim, H. Kim, T.E. Park, J.W. Choi, K.W. Kim, G. Go, J.H. Oh, D.K. Lee, E.S. Park, Rashba effect in functional spintronic devices. Adv. Mater. 32, 2002117 (2020)10.1002/adma.202002117 ↗
21. M.J. Varjovi, M. Yagmurcukardes, F.M. Peeters, E. Durgun, Janus two-dimensional transition metal dichalcogenide oxides: first-principles investigation of W X O monolayers with X= S, Se, and Te. Phys. Rev. B 103, 195438 (2021)10.1103/PhysRevB.103.195438 ↗
22. M. Yagmurcukardes, F. Peeters, Stable single layer of Janus MoSO: strong out-of-plane piezoelectricity. Phys. Rev. B 101, 155205 (2020)10.1103/PhysRevB.101.155205 ↗
23. L. Dong, J. Lou, V.B. Shenoy, Large in-plane and vertical piezoelectricity in Janus transition metal dichalchogenides. ACS Nano 11, 8242–8248 (2017)10.1021/acsnano.7b03313 ↗
24. Z. Kahraman, A. Kandemir, M. Yagmurcukardes, H. Sahin, Single-layer Janus-type platinum dichalcogenides and their heterostructures. J. Phys. Chem. C 123, 4549–4557 (2019)10.1021/acs.jpcc.8b11837 ↗
25. A. Mogulkoc, Y. Mogulkoc, S. Jahangirov, E. Durgun, Characterization and stability of Janus TiXY (X/Y=S, Se, and Te) monolayers. J. Phys. Chem. C 123, 29922–29931 (2019)10.1021/acs.jpcc.9b06925 ↗
26. M. Demirtas, M.J. Varjovi, M.M. Çiçek, E. Durgun, Tuning structural and electronic properties of two-dimensional aluminum monochalcogenides: Prediction of Janus Al 2 X X′(X/X′: O, S, Se, Te) monolayers. Phys. Rev. Mater. 4, 114003 (2020)10.1103/PhysRevMaterials.4.114003 ↗
27. S. Ahmadi, A.S.S. Molla, Z. Moradi, L. Eslami, A theoretical prediction of novel Janus NiSX (X=O, Se, Te) monolayers: electronic, optical, and thermoelectric properties. Appl. Surf. Sci. 616, 156560 (2023)10.1016/j.apsusc.2023.156560 ↗
28. D. Bezzerga, E.-A. Haidar, C. Stampfl, A. Mir, M. Sahnoun, Ferro-piezoelectricity in emerging Janus monolayer BMX 2 (M=Ga, In and X=S, Se): ab initio investigations. Nanoscale Adv. 5, 1425–1432 (2023)10.1039/D2NA00597B ↗
29. Z. Haman, M. Kibbou, N. Khossossi, E. Ouabida, P. Dey, I. Essaoudi, A. Ainane, Harnessing in trinsic electric fields in 2D Janus MoOX (X=S, Se, and Te) monolayers for enhanced photocatalytic hydrogen evolution. Int. J. Hydrogen. Energ. 68, 566–574 (2024)10.1016/j.ijhydene.2024.04.257 ↗
30. Q. Chen, M. Chen, L. Zhu, N. Miao, J. Zhou, G.J. Ackland, Z. Sun, Composition-gradient-mediated semiconductor–metal transition in ternary transition-metal-dichalcogenide bilayers. ACS Appl. Mater. Interfaces 12, 45184–45191 (2020)10.1021/acsami.0c13104 ↗
31. Y. Wang, J. Lv, L. Zhu, Y. Ma, Crystal structure prediction via particle-swarm optimization. Phys. Rev. B 82, 094116 (2010)10.1103/PhysRevB.82.094116 ↗
32. Y. Wang, J. Lv, L. Zhu, Y. Ma, CALYPSO: a method for crystal structure prediction. Comput. Phys. Commun. 183, 2063–2070 (2012)10.1016/j.cpc.2012.05.008 ↗
33. W. Kohn, L.J. Sham, Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133 (1965)10.1103/PhysRev.140.A1133 ↗
34. G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996)10.1103/PhysRevB.54.11169 ↗
35. J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)10.1103/PhysRevLett.77.3865 ↗
36. J. Paier, R. Hirschl, M. Marsman, G. Kresse, The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set. J. Chem. Phys. 122, 234102 (2005)10.1063/1.1926272 ↗
37. P.E. Blöchl, Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994)10.1103/PhysRevB.50.17953 ↗
38. J. Heyd, G.E. Scuseria, M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118, 8207–8215 (2003)10.1063/1.1564060 ↗
39. A. Togo, F. Oba, I. Tanaka, First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys. Rev. B 78, 134106 (2008)10.1103/PhysRevB.78.134106 ↗
40. G.J. Martyna, M.L. Klein, M. Tuckerman, Nosé-Hoover chains: The canonical ensemble via continuous dynamics. J. Chem. Phys. 97, 2635–2643 (1992)10.1063/1.463940 ↗
41. E.S. Kadantsev, P. Hawrylak, Electronic structure of a single MoS2 monolayer. Solid State Commun. 152, 909–913 (2012)10.1016/j.ssc.2012.02.005 ↗
42. C. Ataca, M. Topsakal, E. Akturk, S. Ciraci, A comparative study of lattice dynamics of three-and two-dimensional MoS2. J. Phys. Chem. C 115, 16354–16361 (2011)10.1021/jp205116x ↗
43. H. Shin, S. Kang, J. Koo, H. Lee, J. Kim, Y. Kwon, Cohesion energetics of carbon allotropes: quantum Monte Carlo study. J. Chem. Phys. 140, 114702 (2014)10.1063/1.4867544 ↗
44. Q.-C. Sun, X. Xu, L. Vergara, R. Rosentsveig, J.L. Musfeldt, Dynamical charge and structural strain in inorganic fullerenelike MoS2 nanoparticles. Phys. Rev. B 79, 205405 (2009)10.1103/PhysRevB.79.205405 ↗
45. R.C. Cooper, C. Lee, C.A. Marianetti, X. Wei, J. Hone, J.W. Kysar, Nonlinear elastic behavior of two-dimensional molybdenum disulfide. Phys. Rev. B 87, 035423 (2013)10.1103/PhysRevB.87.035423 ↗
46. J. Xi, M. Long, L. Tang, D. Wang, Z. Shuai, First-principles prediction of charge mobility in carbon and organic nanomaterials. Nanoscale 4(15), 4348–4369 (2012)10.1039/c2nr30585b ↗
47. J. Bardeen, W. Shockley, Scattering of electrons in crystals in the presence of large electric fields. Phys. Rev. 80, 69 (1950)10.1103/PhysRev.80.69 ↗
48. Y. Cai, G. Zhang, Y.-W. Zhang, Polarity-reversed robust carrier mobility in monolayer MoS2 nanoribbons. J. Am. Chem. Soc. 136, 6269–6275 (2014)10.1021/ja4109787 ↗