Similarity of electronic structure and optical properties of Mg₂NiH₄ and Si

¹  Institute for Energy Technology - P.O. Box 40, NO-2027 Kjeller, Norway
²  Center for Materials Science and Nanotechnology, Department of Chemistry, University of Oslo P.O. Box 1033 Blindern, NO-0315 Oslo, Norway

Corresponding author: smagul.karazhanov@ife.no

Received: 12 February 2008
Accepted: 27 March 2008

Abstract

Using the first-principles calculations a comparative analysis of electronic structure and optical properties of crystalline Si with cubic Mg₂NiH₄ and monoclinic Mg₂NiH₄ has been performed. It is found that the band structure of cubic Mg₂NiH₃ is similar to that of crystalline Si (c-Si), whereas the band gap of monoclinic Mg₂NiH₄ is similar to that of the hydrogenated amorphous Si (a-Si:H). It is shown that cubic Mg₂NiH₄ possesses the features of semiconductors such as wide fundamental band gap, capability for n- and/or p-type electrical conductivity, and small carrier effective masses. It is concluded that Mg₂NiH₄ can be considered as a candidate, which is capable to replace c-Si and a-Si:H. It might be useful for the processing of electronic devices such as, , solar cells at low temperatures. Advantages of using hydrides in semiconductor electronics are discussed.