Quantum-Chemical Study of Structural and Electronic Properties of a New Tin Monosulfide Polymorph pi-SnS / Popov I. S.,Kozhevnikova N. S.,Enyashin A. N.,Bamburov V. G. // DOKLADY PHYSICAL CHEMISTRY. - 2017. - V. 472, l. 2. - P. 23-26.

ISSN/EISSN:

0012-5016 / 1608-3121

Type:

Article

Abstract:

By means of the density functional theory (DFT) method, the electronic structure of the new tin monosulfide polymorph pi-SnS has been calculated, its unit cell parameters have been optimized, and the relative enthalpy of formation and bulk modulus have been evaluated and compared with known and well-characterized crystalline and two-dimensional SnS modifications. It has been demonstrated that the pi-SnS polymorph ranks next in stability to thermodynamically stable alpha-SnS. The new modification is predicted to be a semiconductor with a wider band gap than for alpha-SnS. It has been shown that identification of pi-SnS in nanocrystalline SnS samples by X-ray crystallography could be considerably complicated by overlapping with broadened reflections of alpha-SnS.

Author keywords:

SULFIDE; PHASE

DOI:

10.1134/S0012501617020026

Web of Science ID:

ISI:000399816000002

Соавторы в МНС:

Другие поля

Поле	Значение
Month	FEB
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
EISSN	1608-3121
Keywords-Plus	SULFIDE; PHASE
Research-Areas	Chemistry
Web-of-Science-Categories	Chemistry, Physical
Author-Email	kozhevnikova@ihim.uran.ru
ResearcherID-Numbers	Enyashin, Andrey/A-8247-2017 Bamburov, Vitaliy/J-3241-2017
ORCID-Numbers	Enyashin, Andrey/0000-0001-6195-7971
Funding-Acknowledgement	Russian Foundation for Basic Research {[}16-03-00566]; Government of the Russian Federation {[}02.A03.21.0006, 211]
Funding-Text	This study was supported by the Russian Foundation for Basic Research (project no. 16-03-00566). The work by A.N. Enyashin was supported through contract no. 02.A03.21.0006 in the framework of Act no. 211 of the Government of the Russian Federation.
Number-of-Cited-References	11
Usage-Count-Last-180-days	3
Usage-Count-Since-2013	3
Journal-ISO	Dokl. Phys. Chem.
Doc-Delivery-Number	ES8OG