First Principles Study of Copper Sulfides (for applications as photoconductors)

• Type: Article in International Scientific Journal
• Date: 2013

Authors

J. A. Ferreira (Author) FEUP; Maria Helena Sousa Soares de Oliveira Braga (Author) FEUP

Journal

Title: Materials Science Forum

Pages: 111-116

ISSN: 0255-5476

Publisher: Trans Tech Publications Ltd

Indexing

ISI Web of Knowledge - 5 Citations

ISI Web of Science

Scopus - 6 Citations

INSPEC

COMPENDEX

Scientific classification

FOS: Natural sciences

Other information

Authenticus ID: P-005-3MP

DOI: 10.4028/www.scientific.net/MSF.730-732.111

Abstract (EN): The Tetrahedrite¿s family constitutes a complete solid-solution series, and is among the most frequent complex sulfides in Nature. This kind of structure can be generically expressed by the composition, Cu12Sb4S13. We have calculated the electronic band structure of Cu12Sb4S13 and Ag6Cu6Sb4S13 (with band gaps of 1.24 and 1.20 eV, respectively) to demonstrate that different elements occupying certain sites of the crystal structure will make a difference in what concerns the conduction process in Tetrahedrites. We will use this effect and ab initio calculations to show that the electronic properties of these compounds make them promising candidates as solar cells photovoltaic materials since not only they possess a direct band gap but their energy falls within the range of energies of photovoltaics. Moreover, we can optimize these properties by doping and substituting ions furthermore. Mechanical properties were also calculated for both compounds and will be compared.

Language: English

Type (Professor's evaluation): Scientific