| Yazarlar (5) |
Taylan Görkan
|
|
Salih Demirci
Kırıkkale Üniversitesi, Türkiye |
|
Seymur Jahangırov
İhsan Doğramacı Bilkent Üniversitesi, Türkiye |
Prof. Dr. Gökhan GÖKOĞLU
Karabük Üniversitesi, Türkiye |
|
Ethem Aktürk
Aydın Adnan Menderes Üniversitesi, Türkiye |
| Özet |
| The design and realization of novel 2D materials and their functionalities have been a focus of research inspired by the successful synthesis of graphene and many other 2D materials. In this study, in view of first principles calculations, we predict a novel 2D material ruthenium carbide (RuC) in graphene-like honeycomb hexagonal lattice with planar geometry. Phonon dispersion spectra display a dynamically stable structure. Comprehensive molecular dynamics calculations confirm the stability of the structure up to high temperatures as ≈1000 K. The system is a narrow gap semiconductor with a band gap of 53 meV (345 meV) due to GGA-PBE (HSE) calculations. Band gap exhibits significant changes by applied strain. Elastic and optical properties of the system are examined in monolayer form. RuC/RuC bilayer, RuC/graphene and RuC/h-BN heterostructures are also investigated. By calculating the phonon dispersion it is verified that RuC bilayer is the most stable in AA type-stacking configuration where Ru and C atoms of both layers have identical lateral coordinates. The effects of atomic substitutions on electronic band structures, acting as p-type and n-type doping, are revealed. A novel 3D RuCLi structure is also predicted to be stable and the isolation of its monolayer forms are discussed. Ruthenium carbide, as a 2D material which is dynamically and thermally stable, holds promise for applications in nanoelectronics. |
| Anahtar Kelimeler |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Dergi ISSN | 1463-9076 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q1 |
| Makale Dili | İngilizce |
| Basım Tarihi | 07-2020 |
| Cilt No | 22 |
| Sayı | 27 |
| Sayfalar | 15488 / 15495 |
| Doi Numarası | 10.1039/d0cp01990a |
| Makale Linki | http://xlink.rsc.org/?DOI=D0CP01990A |
| Atıf Sayıları | |
| WoS | 5 |
| SCOPUS | 5 |
| Google Scholar | 5 |
