Ab initio study of phase stability in doped TiO₂

DOI10.1007/S00466-012-0728-4MaRDI QIDQ1933485zbMATH OpenOpenAlexWikidataFDO

Authors Dorian A. H. Hanaor, Mohammed H. N. Assadi, Sean Li, A. B. Yu, Charles C. Sorrell

Publication date 24 January 2013

Published in Computational Mechanics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1210.7555

zbMATH Keywords

density functional theorysolar energytitanium dioxidephotocatalysis

Mathematics Subject Classification ID

Statistical mechanics of semiconductors (82D37)

Abstract: Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase exhibited a moderate margin of stability of ~ 3 meV relative to the anatase phase in pristine material. From computational analysis of the formation energies of Si, Al, Fe and F dopants of various charge states across different Fermi level energies in anatase and in rutile, it was found that the cationic dopants are most stable in Ti substitutional lattice positions while formation energy is minimised for F- doping in interstitial positions. All dopants were found to considerably stabilise anatase relative to the rutile phase, suggesting the anatase to rutile phase transformation is inhibited in such systems with the dopants ranked F>Si>Fe>Al in order of anatase stabilisation strength. Al and Fe dopants were found to act as shallow acceptors with charge compensation achieved through the formation of mobile carriers rather than the formation of anion vacancies.

Recommendations

• Ab initio approach to structural, electronic and optical properties of B-, C- and N-doped anatase
• Formation of impurity bands in iodine cation substitutionally doped \(\text{TiO}_{2}\) and its effects on photoresponse and photogenerated carriers
• Site preference and elastic properties of A\(_{2}\)-Ti\(_{3}\)Al with oxygen impurity: a first-principles study
• Ab initio investigation of phase separation in Ca\({}_{1 - x}\)Zn\({}_{x}\)O alloys
• Distribution and magnetization of Co near the rutile TiO\({}_{2}\) (110) surface: a first-principles study

Cites work

• Optimal Conditioning of Quasi-Newton Methods

Cited in

(3)

• scientific article; zbMATH DE number 2021816 (Why is no real title available?)
• Ab initio approach to structural, electronic and optical properties of B-, C- and N-doped anatase
• Formation of impurity bands in iodine cation substitutionally doped \(\text{TiO}_{2}\) and its effects on photoresponse and photogenerated carriers

This page was built for publication: Ab initio study of phase stability in doped TiO\(_{2}\)

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q1933485)