Structure and electronic properties of boron nitride sheet with grain boundaries
Source abstract
Abstract
Using first-principles calculations, the structure, stability, and electronic properties of BN sheets with grain boundaries (GBs) are investigated. Two types of GBs, i.e., zigzag- and armchair-oriented GBs, are considered. Simulation results reveal that the zigzag-oriented GBs are more stable than the armchair-oriented ones. The GBs induce defect levels located within the band gap, which must be taken into account when building nanoelectronic devices.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · Graphene research and applications · MXene and MAX Phase Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (33)
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1. Azevedo S, Kaschny JR, de Castilho CMC, Mota FD (2007) A theoretical investigation of defects in a boron nitride monolayer. Nanotechnology 18:495–70710.1088/0957-4484/18/49/495707 ↗
2. Blase X, Rubio A, Louie SG, Cohen ML (1994) Stability and band-gap constancy of boron-nitride nanotubes. Europhys Lett 28:335–34010.1209/0295-5075/28/5/007 ↗
3. Cervenka J, Katsnelson MI, Flipse CFJ (2009) Room-temperature ferromagnetism in graphite driven by two-dimensional networks of point defects. Nat Phys 5:840–84410.1038/nphys1399 ↗
4. Cockayne E, Rutter GM, Guisinger NP, Crain JN, First PN, Stroscio JA (2011) Grain boundary loops in graphene. Phys Rev B 83:19542510.1103/PhysRevB.83.195425 ↗
5. Gao L, Guest JR, Guisinger NP (2010) Epitaxial graphene on Cu(111). Nano Lett 10:3512–351610.1021/nl1016706 ↗
6. Geim AK, Novoselov KS (2007) The rise of graphene. Nat Mater 6:183–19110.1038/nmat1849 ↗
7. Grantab R, Shenoy VB, Ruoff RS (2010) Anomalous strength characteristics of tilt grain boundaries in graphene. Science 330:946–94810.1126/science.1196893 ↗
8. Jin C, Lin F, Suenaga K, Iijima S (2009) Fabrication of a freestanding boron nitride single layer and its defect assignments. Phys Rev Lett 102:19550510.1103/PhysRevLett.102.195505 ↗
9. Kim KK, Hsu, A, Jia XT, Kim SM, Shi YM, Hofmann M, Nezich D, Rodriguez-Nieva JF, Dresselhaus M, Palacios T, Kong, J (2011a) Synthesis of monolayer hexagonal boron nitride on Cu foil using chemical vapor deposition. Nano Lett. doi: 10.1021/nl203249a10.1021/nl203249a ↗
10. Kim K, Lee Z, Regan W, Kisielowski C, Crommie MF, Zettl A (2011b) Grain boundary mapping in polycrystalline graphene. ACS Nano 5:2142–214610.1021/nn1033423 ↗
11. Kleinman L, Bylander DM (1982) Efficacious form for model pseudopotentials. Phys Rev Lett 48:1425–142810.1103/PhysRevLett.48.1425 ↗
12. Lahiri J, Lin Y, Bozkurt P, Oleynik II, Batzill M (2010) An extended defect in graphene as a metallic wire. Nat Nanotechnol 5:326–32910.1038/nnano.2010.53 ↗
13. Li XS, Cai WW, An JH, Kim S, Nah J, Yang DX, Piner R, Velamakanni A, Jung I, Tutuc E, Banerjee SK, Colombo L, Ruoff RS (2009) Large-area synthesis of high-quality and uniform graphene films on copper foils. Science 324:1312–131410.1126/science.1171245 ↗
14. Li XS, Magnuson CW, Venugopal A, Tromp RM, Hannon JB, Vogel EM, Colombo L, Ruoff RS (2011) Large-area graphene single crystals grown by low-pressure chemical vapor deposition of methane on copper. J Am Chem Soc 133:2816–281910.1021/ja109793s ↗
15. Liu YY, Yakobson BI (2010) Cones, pringles, and grain boundary landscapes in graphene topology. Nano Lett 10:2178–218310.1021/nl100988r ↗
16. Malola S, Hakkinen H, Koskinen P (2010) Structural, chemical, and dynamical trends in graphene grain boundaries. Phys Rev B 81:16544710.1103/PhysRevB.81.165447 ↗
17. Monkhorst HJ, Pack JD (1976) Special points for brillouin-zone integrations. Phys Rev B 13:5188–519210.1103/PhysRevB.13.5188 ↗
18. Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV, Grigorieva IV, Firsov AA (2004) Electric field effect in atomically thin carbon films. Science 306:666–66910.1126/science.1102896 ↗
19. Paine RT, Narula CK (1990) Synthetic routes to boron-nitride. Chem Rev 90:73–9110.1021/cr00099a004 ↗
20. Park CH, Louie SG (2008) Energy gaps and stark effect in boron nitride nanoribbons. Nano Lett 8:2200–220310.1021/nl080695i ↗
21. Paszkowicz W, Pelka JB, Knapp M, Szyszko T, Podsiadlo S (2002) Lattice parameters and anisotropic thermal expansion of hexagonal boron nitride in the 10–297.5 K temperature range. Appl PhysA 75:431–43510.1007/s003390100999 ↗
22. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–386810.1103/PhysRevLett.77.3865 ↗
23. Rubio A, Corkill JL, Cohen ML (1994) Theory of graphitic boron-nitride nanotubes. Phys Rev B 49:5081–508410.1103/PhysRevB.49.5081 ↗
24. Saito Y, Maida M (1999) Square, pentagon, and heptagon rings at BN nanotube tips. Phys Chem A 103:129210.1021/jp983510c ↗
25. Sankey OF, Niklewski DJ (1989) Abinitio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems. Phys Rev B 40:3979–399510.1103/PhysRevB.40.3979 ↗
26. Si MS, Xue DS (2007) Magnetic properties of vacancies in a graphitic boron nitride sheet by first-principles pseudopotential calculations. Phys Rev B 75:19340910.1103/PhysRevB.75.193409 ↗
27. Si MS, Li JY, Shi HG, Niu XN, Xue DS (2009) Divacancies in graphitic boron nitride sheets. Europhys Lett 86:4600210.1209/0295-5075/86/46002 ↗
28. Soler JM, Artacho E, Gale JD, Garcia A, Junquera J, Ordejon P, Sanchez-Portal D (2002) The SIESTA method for ab initio order-N materials simulation. J Phys Condes Matter 14:2745–277910.1088/0953-8984/14/11/302 ↗
29. Terrones M, Charlier JC, Gloter A, Cruz-Silva E, Terres E, Li YB, Vinu A, Zanolli Z, Dominguez JM, Terrones H, Bando Y, Golberg D (2008) Experimental and theoretical studies suggesting the possibility of metallic boron nitride edges in porous nanourchins. Nano Lett 8:1026–103210.1021/nl072713m ↗
30. Topsakal M, Akturk E, Ciraci S (2009) First-principles study of two- and one-dimensional honeycomb structures of boron nitride. Phys Rev B 79:11544210.1103/PhysRevB.79.115442 ↗
31. Troullier N, Martins JL (1991) Efficient pseudopotentials for plane-wave calculations. Phys Rev B 43:1993–200610.1103/PhysRevB.43.1993 ↗
32. Yazyev OV, Louie SG (2010a) Topological defects in graphene: dislocations and grain boundaries. Phys Rev B 81:19542010.1103/PhysRevB.81.195420 ↗
33. Yazyev OV, Louie SG (2010b) Electronic transport in polycrystalline graphene. Nat Mater 9:806–80910.1038/nmat2830 ↗