Structural, electronic, elastic and vibrational properties of two dimensional graphene-like BN under high pressure
Yazarlar (2)
Prof. Dr. Cihan KÜRKÇÜ
Kırşehir Ahi Evran Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Solid State Communications (Q3) | ||
| Dergi ISSN | 0038-1098 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2019 |
| Cilt / Sayı / Sayfa | 303 / 1 / 113740–0 | DOI | 10.1016/j.ssc.2019.113740 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0038109819306039 | ||
| 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. |
| Anahtar Kelimeler |
| 2d materials | Elastic constants | Electronic structure | Intermediate state | Phase transition | Phonon |
Science Direct
Structural, electronic, elastic and vibrational properties of two dimensional graphene-like BN under high pressure
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 20 |
| SCOPUS | 22 |
| Google Scholar | 25 |