Predicting the band gap of ternary oxides containing 3d(10) and 3d(0) metals / McLeod J. A.,Moewes A.,Zatsepin D. A.,Kurmaev E. Z.,Wypych A.,Bobowska I.,Opasinska A.,Cholakh S. O. // PHYSICAL REVIEW B. - 2012. - V. 86, l. 19.

ISSN/EISSN:

2469-9950 / 2469-9969

Type:

Article

Abstract:

We present soft x-ray spectroscopy measurements and electronic structure calculations of ZnTiO3, a ternary oxide that is related to wurtzite ZnO and rutile TiO2. The electronic structure of ZnTiO3 was calculated using a variety of exchange-correlation functionals, and we compare the predicted band gaps of this material obtained from each functional with estimates from our experimental data and optical gaps quoted from the literature. We find that the main hybridizations in the electronic structure of ZnTiO3 can be predicted from the electronic structures of the two binary oxides. We further find that ZnTiO3 has weaker O 2p-Zn 3d repulsion than in ZnO, resulting in a relatively lower valence band maximum and consequently a larger band gap. Although we find a significant core hole shift in the measured O K XAS of ZnTiO3, we provide a simple empirical scheme for estimating the band gap that may prove to be applicable for any d(10)-d(0) ternary oxide, and could be useful in finding a ternary oxide with a band gap tailored to a specific energy.

Author keywords:

GENERALIZED GRADIENT APPROXIMATION; OPTICAL-PROPERTIES; DOPED TIO2; PHOTOCATALYTIC ACTIVITY; ELECTRONIC-STRUCTURES; LIGHT-SOURCE; THIN-FILMS; TRANSITION; ZNTIO3; BEAMLINE

DOI:

10.1103/PhysRevB.86.195207

Web of Science ID:

ISI:000311273800006

Соавторы в МНС:

Другие поля

Поле	Значение
Month	NOV 19
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	195207
EISSN	2469-9969
Keywords-Plus	GENERALIZED GRADIENT APPROXIMATION; OPTICAL-PROPERTIES; DOPED TIO2; PHOTOCATALYTIC ACTIVITY; ELECTRONIC-STRUCTURES; LIGHT-SOURCE; THIN-FILMS; TRANSITION; ZNTIO3; BEAMLINE
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	john.mcleod@usask.ca
ResearcherID-Numbers	Zatsepin, Dmitry/F-5520-2012 Kurmaev, Ernst/J-4254-2013 Cholakh, Seif/M-8221-2016
ORCID-Numbers	Kurmaev, Ernst/0000-0003-4625-4930 Cholakh, Seif/0000-0002-9313-6614 Wypych-Puszkarz, Aleksandra/0000-0002-2281-6233 Opasinska, Agnieszka/0000-0003-0697-7640 Bobowska, Izabela/0000-0002-8732-0765
Funding-Acknowledgement	Natural Sciences and Engineering Research Council of Canada (NSERC); Canada Research Chair program; Ministery of Science and Education of Russian Federation {[}16.513.11.3007]; Ural Division of Russian Academy of Sciences {[}12-I-2-2040]; Office of Science, Office of Basic Energy Sciences, of the US Department of Energy {[}DE-AC02-05CH11231]; NSERC; National Research Council (NSC) Canada; Canadian Institute of Health Research (CIHR); Province of Saskatchewan; Western Economic Deversification Canada; University of Saskatchewan
Funding-Text	We gratefully acknowledge support from the Natural Sciences and Engineering Research Council of Canada (NSERC) and the Canada Research Chair program. This work was done with partial support of the Ministery of Science and Education of Russian Federation (State Contract No. 16.513.11.3007) and the Ural Division of Russian Academy of Sciences (Project 12-I-2-2040). The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231. The Canadian Light Source is supported by NSERC, the National Research Council (NSC) Canada, the Canadian Institute of Health Research (CIHR), the Province of Saskatchewan, Western Economic Deversification Canada, and the University of Saskatchewan. The computational part of this research was enabled by the use of computing resources provided by WestGrid and Compute/Calcul Canada. Finally, the technical support of ULVAC-Physical Electronics company and Mr. Ken Wasness are gratefully acknowledged.
Number-of-Cited-References	46
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	56
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	039VB