First principles investigations of the structural, elastic, electronic, vibrational and thermodynamic properties of hexagonal XAl2O4 (X = Cd, Ca and Sr)
Yazarlar (6)
A K Kushwaha
Salih Akbudak Adıyaman Üniversitesi, Türkiye
Prof. Dr. Abdullah CANDAN Kırşehir Ahi Evran Üniversitesi, Türkiye
A C Yadav
Gökay Uğur Gazi Üniversitesi, Türkiye
Şule Uğur Gazi Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Materials Research Express (Q3) | ||
| Dergi ISSN | 2053-1591 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2019 |
| Cilt / Sayı / Sayfa | 6 / 8 / 85518– | DOI | 10.1088/2053-1591/ab1b9d |
| Makale Linki | https://iopscience.iop.org/article/10.1088/2053-1591/ab1b9d | ||
| Özet |
| Developing functional semiconductors for electronics, catalysis and photo electrochemical cells (PECs) that will take place of conventional semiconductors is very important. Despite intensive studies conducted about semiconductors, it is still a challenging issue to find more stable, functional, nontoxic and cheap materials for future electronic applications. Spinel oxides are among the promising materials that can be used as semiconductors due to their suitable band gap values. Here we study the structural, elastic, electronic, vibrational and thermodynamic properties of hexagonal XAl2O4 (X = Cd, Ca and Sr) spinels with space group P63 using first principles methods. The electronic band structure of XAl2O4 (X = Cd, Ca and Sr) reveales that the examined materials are direct band gap semiconductors. The calculated elastic constants and the phonon spectrum along high symmetry directions show that these … |
| Anahtar Kelimeler |
| hexagonal, electronic properties, mechanical properties |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 4 |