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

KÜRKÇÜ C., Yamcicier C.

SOLID STATE COMMUNICATIONS, cilt.303, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 303
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.ssc.2019.113740
  • Dergi Adı: SOLID STATE COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: 2d materials, Phase transition, Intermediate state, Electronic structure, Elastic constants, Phonon, HEXAGONAL BORON-NITRIDE, AB-INITIO CALCULATION, PHASE-DIAGRAM, PHYSICAL-PROPERTIES, LATTICE-DYNAMICS, GROUND-STATE, 1ST-PRINCIPLES, DIAMOND, TRANSFORMATION, STABILITY
  • Gazi Üniversitesi Adresli: Evet

Özet

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.