Interaction of Adatoms and Molecules with Single-Layer Arsenene Phases

Journal of Physical Chemistry C

Volumn 120, Issue 26, 2016, Pages 14345-14355

  Ersan, Fatih ^a   Aktürk, Ethem ^b   Ciraci, Salim ^b  

^a ADNAN MENDERES UNIVERSITY   (Turkey)

^b BILKENT UNIVERSITY   (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

ADATOMS; ATOMS; ELECTRONIC STATES; ENERGY GAP; GERMANIUM; MAGNETIC MOMENTS; MOLECULES; PHYSICAL PROPERTIES; PHYSISORPTION; SEMICONDUCTING SELENIUM COMPOUNDS;

CHEMISORPTION BOND; ELECTRONIC APPLICATION; FUNDAMENTAL BAND GAP; HALF-METALLIC CHARACTERS; LOCALIZED STATE; NON-MAGNETIC SEMICONDUCTORS; PHYSISORBED MOLECULES; STRUCTURE AND PHYSICAL PROPERTIES;

CRYSTAL ATOMIC STRUCTURE;

EID: 84978492393     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b02439     Document Type: Article

References (35)

1. Özçelik, V. O.; Aktürk, O. Ü Durgun, E.; Ciraci, S. Prediction of a Two-Dimensional Crystalline Structure of Nitrogen Atoms Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 92, 125420 10.1103/PhysRevB.92.125420
2. Li, L.; Yu, Y.; Ye, G. J.; Ge, Q.; Ou, X.; Wu, H.; Feng, D.; Chen, X. H.; Zhang, Y. Black Phosphorus Field-Effect Transistors Nat. Nanotechnol. 2014, 9, 372-377 10.1038/nnano.2014.35
3. Zhu, Z.; Tománek, D. Semiconducting Layered Blue Phosphorus: A Computational Study Phys. Rev. Lett. 2014, 112, 176802 10.1103/PhysRevLett.112.176802
4. Kamal, C.; Ezawa, M. Arsenene: Two-Dimensional Buckled and Puckered Honeycomb Arsenic Systems Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 91, 085423 10.1103/PhysRevB.91.085423
5. Aktürk, O. Ü Özçelik, V. O.; Ciraci, S. Single-Layer Crystalline Phases of Antimony: Antimonenes Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 91, 235446 10.1103/PhysRevB.91.235446
6. Zhang, S.; Yan, Z.; Li, Y.; Chen, Z.; Zeng, H. Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions Angew. Chem., Int. Ed. 2015, 54, 3112-3115 10.1002/anie.201411246
7. Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138 10.1103/PhysRev.140.A1133
8. Durgun, E.; Tongay, S.; Ciraci, S. Silicon and III-V Compound Nanotubes: Structural and Electronic Properties Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 72, 075420 10.1103/PhysRevB.72.075420
9. Cahangirov, S.; Topsakal, M.; Aktürk, E.; Şahin, H.; Ciraci, S. Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium Phys. Rev. Lett. 2009, 102, 236804 10.1103/PhysRevLett.102.236804
10. Tsai, H. S.; Wang, S. W.; Hsiao, C. H.; Chen, C. W.; Ouyang, H.; Chueh, Y. L.; Kuo, H. C.; Liang, J. H. Direct Synthesis and Practical Bandgap Estimation of Multilayer Arsenene Nanoribbons Chem. Mater. 2016, 28, 425-429 10.1021/acs.chemmater.5b04949
11. Chan, K. T.; Neaton, J. B.; Cohen, M. L. First-Principles Study of Metal Adatom Adsorption on Graphene Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 235430 10.1103/PhysRevB.77.235430
12. Ataca, C.; Aktürk, E.; Ciraci, S.; Ustunel, H. High-Capacity Hydrogen Storage by Metallized Graphene Appl. Phys. Lett. 2008, 93, 043123 10.1063/1.2963976
13. Sevinçli, H.; Topsakal, M.; Durgun, E.; Ciraci, S. Electronic and Magnetic Properties of 3D Transition-Metal Atom Adsorbed Graphene and Graphene Nanoribbons Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 195434 10.1103/PhysRevB.77.195434
14. Durgun, E.; Ciraci, S.; Yildirim, T. Functionalization of Carbon-Based Nanostructures with Light Transition-Metal Atoms for Hydrogen Storage Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 085405 10.1103/PhysRevB.77.085405
15. Ersan, F.; Arslanalp, Ö.; Gökoǧlu, G.; Aktürk, E. Effects of Silver Adatoms on the Electronic Structure of Silicene Appl. Surf. Sci. 2014, 311, 9-13 10.1016/j.apsusc.2014.04.176
16. Ding, Y.; Wang, Y. Structural, Electronic, and Magnetic Properties of Adatom Adsorptions on Black and Blue Phosphorene: A First-Principles Study J. Phys. Chem. C 2015, 119, 10610-10622 10.1021/jp5114152
17. x) Alloys J. Phys. Chem. C 2015, 119, 28648-28653 10.1021/acs.jpcc.5b09034
18. Aktürk, O. Ü Aktürk, E.; Ciraci, S. Effects of Adatoms and Physisorbed Molecules on the Physical Properties of Antimonene Phys. Rev. B: Condens. Matter Mater. Phys. 2016, 93, 035450 10.1103/PhysRevB.93.035450
19. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 195410 10.1103/PhysRevB.85.195410
20. Topsakal, M.; Şahin, H.; Ciraci, S. Graphene Coatings: An Efficient Protection from Oxidation Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 155445 10.1103/PhysRevB.85.155445
21. Topsakal, M.; Gürel, H. H.; Ciraci, S. Effects of Charging and Electric Field on Graphene Oxide J. Phys. Chem. C 2013, 117, 5943-5952 10.1021/jp310352u
22. Gürel, H. H.; Ciraci, S. Enhanced Reduction of Graphene Oxide by Means of Charging and Electric Fields Applied to Hydroxyl Groups J. Phys.: Condens. Matter 2013, 25, 435304 10.1088/0953-8984/25/43/435304
23. Li, Y.; Xia, C.; Wang, T.; Tan, X.; Zhao, X.; Wei, S. Light Adatoms Influences on Electronic Structures of the Two-Dimensional Arsenene Nanosheets Solid State Commun. 2016, 230, 6-1 10.1016/j.ssc.2016.01.005
24. Li, Z.; Xu, W.; Yu, Y.; Du, H.; Zhen, K.; Wang, J.; Luo, L.; Qiu, H.; Yang, X. Monolayer Hexagonal Arsenene with Tunable Electronic Structures and Magnetic Properties via Impurity Doping J. Mater. Chem. C 2016, 4, 362-370 10.1039/C5TC03001C
25. Wang, Y. P.; Zhang, C. W.; Ji, W. X.; Wang, P. J. Unexpected Band Structure and Half-Metal in Non-Metal-Doped Arsenene Sheet Appl. Phys. Express 2015, 8, 065202 10.7567/APEX.8.065202
26. Du, J.; Xia, C.; Wang, T.; Zhao, X.; Tan, X.; Wei, S. First-Principles Studies on Substitutional Doping by Group IV and VI Atoms in the Two-Dimensional Arsenene Appl. Surf. Sci. 2016, 378, 350-356 10.1016/j.apsusc.2016.03.055
27. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799 10.1002/jcc.20495
28. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
29. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
30. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
31. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
32. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207 10.1063/1.1564060
33. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential [J. Chem. Phys. 118, 8207 (2003)] J. Chem. Phys. 2006, 124, 219906 10.1063/1.2204597
34. Paier, J.; Marsman, M.; Hummer, K.; Kresse, G.; Gerber, I. C.; ángyán, J. G. Erratum: Screened Hybrid Density Functionals Applied to Solids [J. Chem. Phys. 124, 154709 (2006)] J. Chem. Phys. 2006, 125, 249901 10.1063/1.2403866
35. Henkelman, G.; Arnaldsson, A.; Jónsson, H. A Fast and Robust Algorithm for Bader Decomposition of Charge Density Comput. Mater. Sci. 2006, 36, 354-360 10.1016/j.commatsci.2005.04.010