First principles investigations of the structural, elastic, electronic, vibrational and thermodynamic properties of hexagonal XAl2O4 (X = Cd, Ca and Sr)

Kushwaha, A. K.; Akbudak, S.; CANDAN, ABDULLAH; Yadav, A. C.; Ugur, G.; Ugur, S.

doi:10.1088/2053-1591/ab1b9d

First principles investigations of the structural, elastic, electronic, vibrational and thermodynamic properties of hexagonal XAl2O4 (X = Cd, Ca and Sr)

Yazarlar
A. K. Kushwaha
S. Akbudak
Doç. Dr. Abdullah CANDAN Kurum Bilgileri Teknik Bilimler Meslek Yüksekokulu Makine ve Metal Teknolojileri Makine Pr. Özgeçmiş Sayfası İletişim Bilgileri: (386)280-3059 Kırşehir Ahi Evran Üniversitesi
A. C. Yadav
G. Ugur
S. Ugur

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 P6(3) 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 materials are mechanically stable since they satisfy the generalised stability condition. Contrary, due to negative phonons at some high symmetry points XAl2O4 (X = Cd, Ca and Sr) spinels are dynamically unstable. Results obtained in this study show that of XAl2O4 (X = Cd, Ca and Sr) spinels are very promising for future electronic, catalysis and PECs applications.

Anahtar Kelimeler

hexagonal, electronic properties, mechanical properties

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı	Materials Research Express
Dergi ISSN	2053-1591
Dergi Tarandığı Indeksler	SCI-Expanded
Dergi Grubu	Q3
Makale Dili	İngilizce
Basım Tarihi	08-2019
Cilt No	6
Sayı	8
Sayfalar	85518 /
Doi Numarası	10.1088/2053-1591/ab1b9d
Makale Linki	https://iopscience.iop.org/article/10.1088/2053-1591/ab1b9d

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Google Scholar	4

First principles investigations of the structural, elastic, electronic, vibrational and thermodynamic properties of hexagonal XAl2O4 (X = Cd, Ca and Sr)

Akademisyenler > Abdullah CANDAN > Yayın Detayı

First principles investigations of the structural, elastic, electronic, vibrational and thermodynamic properties of hexagonal XAl2O4 (X = Cd, Ca and Sr)

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