Experimental and Computational Insight into the Chemical Bonding and Electronic Structure of Clathrate Compounds in the Sn-In-As-I System

Lada V Yashina; Andrey A Volykhov; Vera S Neudachina; Nadezhda V Aleksandrova; Liudmila N Reshetova; Marina E Tamm; Virginia Pérez-Dieste; Carlos Escudero; Denis V Vyalikh; Andrei V Shevelkov

doi:10.1021/acs.inorgchem.5b02223

Experimental and Computational Insight into the Chemical Bonding and Electronic Structure of Clathrate Compounds in the Sn-In-As-I System

Inorg Chem. 2015 Dec 7;54(23):11542-9. doi: 10.1021/acs.inorgchem.5b02223. Epub 2015 Nov 17.

Authors

Lada V Yashina^{1

2}, Andrey A Volykhov^{1

2

3}, Vera S Neudachina^{1

2}, Nadezhda V Aleksandrova¹, Liudmila N Reshetova¹, Marina E Tamm¹, Virginia Pérez-Dieste⁴, Carlos Escudero⁴, Denis V Vyalikh^{5

6}, Andrei V Shevelkov¹

Affiliations

¹ Department of Chemistry, Lomonosov Moscow State University , Leninskie gory, 119991 Moscow, Russia.
² Federal State Research and Design Institute of Rare Metal Industry "GIREDMET" , B. Tolmachevsky lane 5, 119017 Moscow, Russia.
³ Kurnakov Institute of General and Inorganic Chemistry RAS , Leninsky Av 31, 119991 Moscow, Russia.
⁴ ALBA Synchrotron Light Source , Carretera BP 1413 Km. 3.3, 08290 Cerdanyola del Vallés, Barcelona, Spain.
⁵ Institute of Solid State Physics, Dresden University of Technology , Zellescher Weg 16, D-01062 Dresden, Germany.
⁶ St. Petersburg State University , Ulyanovskaya street 1, St. Petersburg 198504, Russia.

PMID: 26574775
DOI: 10.1021/acs.inorgchem.5b02223

Abstract

Inorganic clathrate materials are of great fundamental interest and potential practical use for application as thermoelectric materials in freon-free refrigerators, waste-heat converters, direct solar thermal energy converters, and many others. Experimental studies of their electronic structure and bonding have been, however, strongly restricted by (i) the crystal size and (ii) essential difficulties linked with the clean surface preparation. Overcoming these handicaps, we present for the first time a comprehensive picture of the electronic band structure and the chemical bonding for the Sn(24-x-δ)InxAs(22-y)I8 clathrates obtained by means of photoelectron spectroscopy and complementary quantum modeling.

Publication types

Research Support, Non-U.S. Gov't