Revisiting the structural, electronic and photocatalytic properties of Ti and Zr based perovskites with meta-GGA functionals of DFT

Waqas Zulfiqar, Alay-e-Abbas Syed Muhammad, Ghulam Abbas, amel laref, J. Andreas Larsson, Ali Shaukat

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs


The strongly constrained and appropriately normed (SCAN) functional of density functional theory (DFT) conforms to all possible exact constraints required of a meta-GGA functional and offers good approximations for structural and energetic properties of solids in comparison to experiments. However, SCAN is unable to fully overcome the underestimation of band gap for perovskite oxide materials suitable for photocatalysis. In the present work, we use a combination of meta-GGAs SCAN and modified Becke-Johnson local density approximation (mBJ-LDA) potential functional to accurately compute the structural, energetic, mechanical, vibrational and optoelectronic properties of Ti and Zr based ABO 3(A = Sr, Ba and B = Ti and Zr) perovskite oxides. In addition to evaluating their physical properties, the potential applications of these materials as photocatalyst operating in the UV region of the electromagnetic spectrum are also examined. We show that the structural, energetic, mechanical and vibrational properties calculated using SCAN are in better agreement with experimental data as compared to the commonly used semi-local functionals of DFT. However, the optoelectronic properties of the large band gap Ti and Zr based perovskite oxides are further improved if computed with the mBJ-LDA potential functional, whereby an even higher level of accuracy than with SCAN is achieved, with results that are comparable to the computationally expensive hybrid DFT functionals. On the whole, our DFT calculations indicate that a combination of SCAN and mBJ-LDA functionals for exploring the physical properties of large band gap perovskite oxides provide the means for identifying photocatalysts suitable for hydrogen production at low computational costs.

langue originaleAnglais
Pages (de - à)4862-4876
Nombre de pages15
journalJournal of Materials Chemistry C
Numéro de publication14
Les DOIs
Etat de la publicationPublié - 14 avr. 2021

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