Degradation of phosphorene in air: Understanding at atomic level

2D Materials

Volumn 3, Issue 2, 2016, Pages

  Wang, Gaoxue ^a   Slough, William J ^a   Pandey, Ravindra ^a   Karna, Shashi P ^b  

^a MICHIGAN TECHNOLOGICAL UNIVERSITY   (United States)

^b U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

Degradation; Density functional theory; First principles molecular dynamics; Phosphorene

Indexed keywords

CALCULATIONS; DEGRADATION; ELECTRONIC PROPERTIES; ENERGY GAP; EXOTHERMIC REACTIONS; MOLECULAR DYNAMICS; REACTION KINETICS;

ATOMIC LEVELS; CHEMICAL DEGRADATION; DIRECT BAND GAP; ELECTRONIC DEVICE; FIRST PRINCIPLES MOLECULAR DYNAMICS; HIGH CARRIER MOBILITY; PHOSPHORENE; TWO DIMENSIONAL (2 D);

DENSITY FUNCTIONAL THEORY;

EID: 84977641115     PISSN: None     EISSN: 20531583     Source Type: Journal    
DOI: 10.1088/2053-1583/3/2/025011     Document Type: Article

References (35)

1. Li L, Yu Y, Ye GJ, Ge Q, Ou X, Wu H, Feng D, Chen X H and Zhang Y 2014 Black phosphorus field-effect transistors Nat. Nanotechnol. 9 372-7
2. Liu H, Neal A T, Zhu Z, Luo Z, Xu X, Tománek D and Ye PD 2014 Phosphorene: an unexplored 2D semiconductor with a high hole mobility ACS Nano 8 4033-41
3. Wang G, Pandey R and Karna S P 2015 Atomically thin group VElemental films: theoretical investigations of antimonene allotropes ACS Appl. Mater. Interfaces 7 11490-6
4. Zhiya Z, Jiafeng X, Dezheng Y, Yuhua W, Mingsu S and Desheng X 2015 Manifestation of unexpected semiconducting properties in few-layer orthorhombic arsenene Appl. Phys. Express 8 055201
5. Xia F, Wang H and Jia Y 2014 Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics Nat. Commun. 5 4458
6. Fei R and Yang L 2014 Strain-engineering the anisotropic electrical conductance of few-layer black phosphorus Nano Lett. 14 2884-9
7. Wood JD, Wells SA, Jariwala D, Chen K-S, Cho E, Sangwan VK, Liu X, Lauhon L J, Marks T J and Hersam MC 2014 Effective passivation of exfoliated black phosphorus transistors against ambient degradation Nano Lett. 14 6964-70
8. Andres C-G et al 2014 Isolation and characterization of fewlayer black phosphorus 2D Mater. 1 025001
9. Island JO, Steele GA, van der Zant HS and Castellanos-Gomez A 2015 Environmental instability of fewlayer black phosphorus 2D Mater. 2 011002
10. Koenig S P, Doganov R A, Schmidt H, Castro Neto AH and Özyilmaz B 2014 Electric field effect in ultrathin black phosphorus Appl. Phys. Lett. 104 103106
11. Buscema M, Groenendijk DJ, Blanter S I, Steele GA, van der Zant HS J and Castellanos-Gomez A 2014 Fast and broadband photoresponse of few-layer black phosphorus field-effect transistors Nano Lett. 14 3347-52
12. Yau S-L, Moffat T P, Bard A J, Zhang Z and Lerner MM 1992 STMof the (010) surface of orthorhombic phosphorus Chem. Phys. Lett. 198 383-8
13. Hanlon D et al 2015 Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics Nat. Commun. 6 8563
14. Ziletti A, Carvalho A, Campbell DK, Coker DF and Castro Neto AH 2015 Oxygen defects in phosphorene Phys. Rev. Lett. 114 046801
15. Favron A, Gaufres E, Fossard F, Phaneuf-Lheureux A-L, Tang NY W, Levesque P L, Loiseau A, Leonelli R, Francoeur S and Martel R 2015 Photooxidation and quantum confinement effects in exfoliated black phosphorus Nat. Mater. 14 826-32
16. Utt KL, Rivero P, Mehboudi M, Harriss EO, Borunda MF, Pacheco San Juan A A and Barraza-Lopez S 2015 Intrinsic defects, fluctuations of the local shape, and the photooxidation of black phosphorus ACS Cent. Sci. 1 320-7
17. Sa B, Li Y-L, Qi J, Ahuja R and Sun Z 2014 Strain engineering for phosphorene: the potential application as a photocatalyst J. Phys. Chem. C118 26560-8
18. Zhu Z and Tománek D 2014 Semiconducting layered blue phosphorus: a computational study Phys. Rev. Lett. 112 176802
19. Kresse G and Furthmüller J 1996 Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 6 15-50
20. Kresse G and Hafner J 1993 Ab initio molecular dynamics for open-shell transition metals Phys. Rev. B 48 13115-8
21. Perdew J P, Burke K and Ernzerhof M 1996 Generalized gradient approximationmade simple Phys. Rev. Lett. 77 3865-8
22. Grimme S 2006 Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 27 1787-99
23. Nosé S 1984 A unified formulation of the constant temperature molecular dynamics methods J. Chem. Phys. 81 511-9
24. José MS, Emilio A, Julian DG, Alberto G, Javier J, Pablo O and Daniel S-P 2002 The SIESTA method for ab initio order-N materials simulation J. Phys.: Condens. Matter 14 2745
25. 2O: a Reax FF reactive molecular dynamics study: I J. Phys. Chem. C116 16111-21
26. Zandiatashbar A, Lee G-H, An S J, Lee S, Mathew N, Terrones M, Hayashi T, Picu CR, Hone J and Koratkar N 2014 Effect of defects on the intrinsic strength and stiffness of graphene Nat. Commun. 5 3186
27. Kang J, Wood JD, Wells S A, Lee J-H, Liu X, Chen K-S and Hersam MC 2015 Solvent exfoliation of electronic-grade, twodimensional black phosphorus ACS Nano 9 3596-604
28. Wang G, Pandey R and Karna S P 2015 Phosphorene oxide: stability and electronic properties of a novel two-dimensional material Nanoscale 7 524-31
29. Young D 2004 Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems (New York: Wiley)
30. Wang G, Pandey R and Karna S P 2015 Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms Appl. Phys. Lett. 106 173104
31. Henkelman G, Arnaldsson A and Jónsson H 2006 A fast and robust algorithm for Bader decomposition of charge density Comput. Mater. Sci. 36 354-60
32. Ambrosetti A and Silvestrelli P L 2011 Adsorption of rare-gas atoms and water on graphite and graphene by van der Waalscorrected density functional theory J. Phys. Chem. C115 3695-702
33. Twarowski A 1995 Reduction of a phosphorus oxide and acid reaction set Combust. Flame 102 41-54
34. Carlsson JM, Hanke F, Linic S and Scheffler M 2009 Two-step mechanism for low-temperature oxidation of vacancies in graphene Phys. Rev. Lett. 102 166104
35. Kuntz KL et al 2015 Understanding the effect of oxygen and water on 2D black phosphorus oxidation from photoelectron spectroscopy Abstract in Int. Phosphorene Symp. (Lansing, USA) (http://nanotube.pa.msu.edu/IPS15/IPS15abstracts.pdf)