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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2013

Autores

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

Revista

Título: Materials Science Forum

Páginas: 111-116

ISSN: 0255-5476

Editora: Trans Tech Publications Ltd

Indexação

ISI Web of Knowledge - 5 Citações

ISI Web of Science

Scopus - 6 Citações

INSPEC

COMPENDEX

Classificação Científica

FOS: Ciências exactas e naturais

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica