Structural, electronic, elastic and vibrational properties of two dimensional graphene-like BN under high pressure


KÜRKÇÜ C., Yamcicier C.

SOLID STATE COMMUNICATIONS, vol.303, 2019 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 303
  • Publication Date: 2019
  • Doi Number: 10.1016/j.ssc.2019.113740
  • Title of Journal : SOLID STATE COMMUNICATIONS

Abstract

The structural, electronic, elastic and vibrational properties of boron nitride (BN) were analyzed using ab initio computational methods based on density functional theory. The exchange-correlation energy functional was evaluated using the local density approximation (LDA) under pressure. BN crystallizes in hexagonal structure (h-BN) with symmetry P6(3)/mmc. The structural transform was obtained at the BN from h-BN transformed into wurtzite (w-BN) with symmetry P6(3)mc at 12.5 GPa. During this phase transformation, intermediate states with space group P (3) over bar m1 and P3m1 were observed. Besides, the electronic properties for the obtained stable phases of BN were calculated. Both structures have a semiconductor character with a direct band gap. We also made elastic and phonon calculations to understand the mechanical and dynamically stability of the obtained phases of BN. BN is stable in both phases. As a result of the literature searches, the obtained intermediate states were first predicted in this study. Thus, we believe that this study will guide the experimental studies to be conducted.