| Yazarlar |
Doç. Dr. Cihan KÜRKÇÜ
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Çağatay Yamçıçıer
|
| 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, Phase transition, Intermediate state, Electronic structure, Elastic constants, Phonon |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Solid State Communications |
| Dergi ISSN | 0038-1098 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 12-2019 |
| Cilt No | 303304 |
| Sayfalar | 113740 / |
| Doi Numarası | 10.1016/j.ssc.2019.113740 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0038109819306039 |
| Atıf Sayıları | |
| WoS | 14 |
| SCOPUS | 16 |
| Google Scholar | 17 |
