199
Views
4
CrossRef citations to date
0
Altmetric
Articles

Electronic properties and stability phase diagrams for cubic BN surfaces

, , , &
Pages 267-275 | Received 06 Jul 2016, Accepted 14 Nov 2016, Published online: 22 Dec 2016

References

  • Wentzcovitch RM, Chang KJ, Cohen ML. Electronic and structural properties of BN and BP. Phys Rev B. 1986;34:1071–1079.10.1103/PhysRevB.34.1071
  • Zeng H, Zhi C, Zhang Z, et al. “White Graphenes”: boron nitride nanoribbons via boron nitride nanotube unwrapping. Nano Lett. 2010;10:5049–5055.10.1021/nl103251m
  • Terrones M, Hsu WK, Terrones H, et al. Metal particle catalysed production of nanoscale BN structures. Chem Phys Lett. 1996;259:568–573.10.1016/0009-2614(96)00773-7
  • Sun W, Meng Y, Fu Q, et al. High-yield production of boron nitride nanosheets and its uses as a catalyst support for hydrogenation of nitroaromatics. ACS Appl Mater Interfaces. 2016;8:9881–9888.10.1021/acsami.6b01008
  • Golberg D, Bando Y, Huang Y, et al. Boron nitride nanotubes and nanosheets. ACS Nano. 2010;4:2979–2993.10.1021/nn1006495
  • Li J, Xiao X, Xu X, et al. Activated boron nitride as an effective adsorbent for metal ions and organic pollutants. Sci Rep. 2013;3:1–7.
  • Pakdel A, Zhi C, Bando Y, et al. Low-dimensional boron nitride nanomaterials. Mater Today. 2012;15:256–265.10.1016/S1369-7021(12)70116-5
  • Tang Q, Zhou Z, Chen Z. Molecular charge transfer: a simple and effective route to engineer the band structures of BN nanosheets and nanoribbons. J Phys Chem C. 2011;115:18531–18537.10.1021/jp2067205
  • Zhang XW. Doping and electrical properties of cubic boron nitride thin films: a critical review. Thin Solid Films. 2013;544:2–12.10.1016/j.tsf.2013.07.001
  • Karlsson J, Larsson K. Hydrogen-induced de/reconstruction of the c-BN(1 0 0) surface. J Phys Chem C. 2010;114:3516–3521.10.1021/jp907186a
  • Zunger A, Freeman, AJ. Ab initio self-consistent study of the electronic structure and properties of cubic boron nitride. Phys Rev B. 1978;17:2030–2042.10.1103/PhysRevB.17.2030
  • Ooi N, Adams JB. Ab initio studies of the cubic boron nitride (1 1 0) surface. Surf Sci. 2005;574:269–286.10.1016/j.susc.2004.10.045
  • Janotti A, Wei S-H, Singh D. First-principles study of the stability of BN and C. Phys Rev B. 2001;64:1–5.
  • Doll K, Schoen JC, Jansen M. Structure prediction based on ab initio simulated annealing for boron nitride. Phys Rev B. 2008;78:1–10.
  • Smirnova TP, Terauchi M, Sato F, et al. Structure of the boron nitride films obtained by RPECVD from borazine. 2000;8:63–67.
  • Marlid B, Larsson K, Carlsson J-O. Theoretical investigation of hydrogen- and halogen-terminated c -BN (1 1 1) clusters. Phys Rev B. 1999;60:65–72.
  • Kádas K, Kern G, Hafner J. Atomic and electronic structure of the (1 1 1) surface of cubic BN: an LDF ab initio study. Surf Sci. 2000;454:494–497.10.1016/S0039-6028(00)00254-5
  • Kádas K, Kern G, Hafner J. Electronic structure of the (1 1 1) and (-1-1-1) surfaces of cubic BN: a local-density-functional ab initio study. 1999;60:8719–8726.
  • Osuch K, Verwoerd WS. 2 × 4 missing dimer reconstruction models of cubic boron nitride (0 0 1). Surf Sci. 1996;345:75–84.10.1016/0039-6028(96)80014-8
  • Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals. Phys Rev B. 1993;47:558–561.
  • Perdew JP, Chevary JA, Vosko SH, et al. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys. Rev B. 1992;46:4978–4978.
  • Parakhonskiy G, Dubrovinskaia N, Bykova E, et al. Experimental pressure-temperature phase diagram of boron: resolving the long-standing enigma. Sci Rep. 2011;1:1–7.
  • Masago A, Shirai K, Katayama-Yoshida H. Crystal stability of α- and β -boron. Phys Rev B. 2006;73:1–10.
  • Togo A., Tanaka I. First principles phonon calculations in materials science. Scr Mater. 2015;108:1–5.10.1016/j.scriptamat.2015.07.021
  • Vinett P, Rose JH, Ferrante J, et al. Universal features of the equation of state of solids from a pseudospinodal hypothesis. Phys Rev B. 1996;53:5252–5258.
  • Baroni S, Giannozzi P, Isaev E. Density-functional perturbation theory for quasi-harmonic calculations. Rev Mineral Geochemistry. 2010;71:39–57.10.2138/rmg.2010.71.3
  • Maradudin AA, Montroll EW, Weiss GH, et al. Solid state physics 3. Theory of lattice dynamics in the harmonic approximation. Acta Crystallogr Sect A. 1973;29:314–315.
  • Saraireh SA, Altarawneh M. Electronic structure of the CuCl2(1 0 0) surface: a DFT first-principle study. J Nanomater. 2012;2012:1–7.10.1155/2012/767128
  • Krukowski S, Kempisty P, Jalbout AF. Thermodynamic and kinetic approach in density functional theory studies of microscopic structure of GaN(0 0 0 1) surface in ammonia-rich conditions. J Chem Phys. 2008;129:234705.10.1063/1.3037218
  • Furthmuller J, Hafner J, Kresse G. Ab initio calculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials. 1994;50:606–622.
  • Kim E, Chen C. First-principles study of phase stability of BN under pressure. Phys Lett A. 2003;319:384–389.10.1016/j.physleta.2003.10.052
  • Faust J, Meller A, Niedenzu K. B boron compounds: 4th supplement, boron and nitrogen. Berlin: Springer; 2013.
  • Prelas M, Gielisse P, Popovici G, et al. Wide band gap electronic materials. Dordrecht: Springer; 2012.
  • Tomaszkiewicz I. The enthalpy of formation of cubic boron nitride. Pol J Chem. 2002;76:1163–1173.
  • Muscat J, Wander A, Harrison NM. On the prediction of band gaps from hybrid functional theory. Chem Phys Lett. 2001;342:397–401.10.1016/S0009-2614(01)00616-9
  • Heyd J, Scuseria GE. Assessment and validation of a screened Coulomb hybrid density functional. J Chem Phys. 2004;120:7274–7280.10.1063/1.1668634
  • Srivastava GP. The anharmonic phonon decay rate in group-III nitrides. J Phys Condens Matter. 2009;21:174205.10.1088/0953-8984/21/17/174205
  • Albe K. Theoretical study of boron nitride modifications at hydrostatic pressures. Phys Rev B. 1997;55:6203–6210.10.1103/PhysRevB.55.6203
  • Solozhenko VL, Turkevich VZ, Holzapfel WB. Refined phase diagram of boron nitride. J Phys Chem B. 1999;103:2903–2905.10.1021/jp984682c
  • Tohei T, Kuwabara A, Oba F, et al. Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations. Phys Rev B. 2006;73:1–7.10.1103/PhysRevB.73.064304
  • Grimsditch M, Zouboulis ES, Polian A. Elastic constants of boron nitride. J Appl Phys. 1994;76:832–834.10.1063/1.357757
  • Knittle E, Wentzcovitch RM, Jeanloz R, et al. Experimental and theoretical equation of state of cubic boron nitride. Nature. 1989;337:349–352.
  • Bader RFW. Atoms in molecules: a quantum theory. Oxford: Clarendon Press; 1994.
  • Altarawneh M, Marashdeh A, Dlugogorski BZ. Structures, electronic properties and stability phase diagrams for copper(I/II) bromide surfaces. Phys Chem Chem Phys. 2015;17:9341–9351.10.1039/C4CP05840B
  • Mosuang TE, Lowther JE. Relative stability of cubic and different hexagonal forms of boron nitride. J Phys Chem Solids. 2002;63:363–368.10.1016/S0022-3697(00)00254-7

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.