Structural, electronic and mechanical properties of sp3-hybridized BN phases

Rulong Zhou, Jun Dai, Xiao C Zeng

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Motivated by the discovery of new phases of carbon under cold high-pressure compression, we performed a global structure search of high-pressure phases of boron nitride (BN). Ten new bulk phases were identified, each energetically more stable than the graphite-like hexagonal BN (h-BN) under high pressures. All ten high-pressure phases could be viewed as involving a stacking of buckled h-BN layers. Some of these solid structures can be fabricated through the cold high-pressure compression of h-BN films. According to the buckling of the h-BN layers, the new BN phases could be classified into three groups. The atomic structures, relative stabilities, electronic structures, and mechanical properties were studied in detail. A strong dependence of the relative stability, band structure, and mechanical properties on the buckling of h-BN was observed. The computed electronic band structures suggested that most of the high-pressure BN phases were insulators with wide and indirect band gaps. The calculated elastic constants and hardness suggested that several of the BN structures were superhard materials with potential applications in materials science and engineering. The computed transition paths indicated that the direct transition from h-BN to four of the new sp3-hybridized BN structures, or specifically to w-BN or bct-BN, were likely to occur through cold compression. For the other five of the new BN structures, although deeper local minima existed in the transition path, their formation through cold compression of h-BN was still plausible due to the low transition barrier from the deeper local minima to the targeted structure.

Original languageEnglish (US)
Pages (from-to)9923-9933
Number of pages11
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number15
DOIs
StatePublished - 2017

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boron nitrides
Electronic properties
Structural properties
mechanical properties
Mechanical properties
electronics
buckling
Band structure
Buckling
Crystal atomic structure
boron nitride
Graphite
Elastic constants
Materials science
materials science
atomic structure
Electronic structure
Energy gap
Compaction
Carbon

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Structural, electronic and mechanical properties of sp3-hybridized BN phases. / Zhou, Rulong; Dai, Jun; Zeng, Xiao C.

In: Physical Chemistry Chemical Physics, Vol. 19, No. 15, 2017, p. 9923-9933.

Research output: Contribution to journalArticle

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