Computer simulation of the energy gap in ZnO- and TiO2-based semiconductor photocatalysts / Skorikov N. A.,Korotin M. A.,Kurmaev E. Z.,Cholakh S. O. // JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS. - 2012. - V. 115, l. 6. - P. 1048-1054.

ISSN/EISSN:

1063-7761 / нет данных

Type:

Article

Abstract:

Ab initio calculations of the electronic structures of binary ZnO- and TiO2-based oxides are performed to search for optimum dopants for efficient absorption of the visible part of solar radiation. Light elements B, C, and N are chosen for anion substitution. Cation substitution is simulated by 3d elements (Cr, Mn, Fe, Co) and heavy metals (Sn, Sb, Pb, Bi). The electronic structures are calculated by the full-potential linearized augmented plane wave method using the modified Becke-Johnson exchange-correlation potential. Doping is simulated by calculating supercells Zn15D1O16, Zn16O15D1, Ti15D1O32, and Ti8O15D1, where one-sixteenth of the metal (Ti, Zn) or oxygen atoms is replaced by dopant atoms. Carbon and antimony are found to be most effective dopants for ZnO: they form an energy gap Delta E = 1.78 and 1.67 eV, respectively. For TiO2, nitrogen is the most effective dopant (Delta E = 1.76 eV).

Author keywords:

OPTICAL-PROPERTIES; DOPED TIO2; ELECTRONIC-STRUCTURES; TITANIUM-DIOXIDE; 1ST PRINCIPLES; RUTILE TIO2; ANATASE; CARBON

DOI:

10.1134/S1063776112110106

Web of Science ID:

ISI:000313068000012

Соавторы в МНС:

Другие поля

Поле	Значение
Month	DEC
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
Keywords-Plus	OPTICAL-PROPERTIES; DOPED TIO2; ELECTRONIC-STRUCTURES; TITANIUM-DIOXIDE; 1ST PRINCIPLES; RUTILE TIO2; ANATASE; CARBON
Research-Areas	Physics
Web-of-Science-Categories	Physics, Multidisciplinary
Author-Email	nskorikov@gmail.com
ResearcherID-Numbers	Skorikov, Nikolay/A-6728-2012 Kurmaev, Ernst/J-4254-2013 Cholakh, Seif/M-8221-2016 Korotin, Michael/J-3252-2013
ORCID-Numbers	Skorikov, Nikolay/0000-0002-3771-8708 Kurmaev, Ernst/0000-0003-4625-4930 Cholakh, Seif/0000-0002-9313-6614 Korotin, Michael/0000-0002-9603-8374
Funding-Acknowledgement	Ministry of Education and Science of the Russian Federation {[}16.513.11.3007]; Ural Branch Foundation for Basic Research {[}12-I-2-2040]
Funding-Text	This work was supported by the Ministry of Education and Science of the Russian Federation in terms of the program Investigations and Development in the Promising Fields of Development of the Research Complex in Russia in 2007-2012 (project no. 16.513.11.3007) and the Ural Branch Foundation for Basic Research (project no. 12-I-2-2040).
Number-of-Cited-References	24
Usage-Count-Since-2013	26
Journal-ISO	J. Exp. Theor. Phys.
Doc-Delivery-Number	064IM