Volume 82, Number 4, May 2008
Article Number 48004
Number of page(s) 6
Section Interdisciplinary Physics and Related Areas of Science and Technology
Published online 13 May 2008
EPL, 82 (2008) 48004
DOI: 10.1209/0295-5075/82/48004

Similarity of electronic structure and optical properties of Mg2NiH4 and Si

S. Zh. Karazhanov1, 2 and A. G. Ulyashin1

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

received 12 February 2008; accepted in final form 27 March 2008; published May 2008
published online 13 May 2008

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, e.g., solar cells at low temperatures. Advantages of using hydrides in semiconductor electronics are discussed.

81.05.Je - Ceramics and refractories (including borides, carbides, hydrides, nitrides, oxides, and silicides).
85.30.De - Semiconductor-device characterization, design, and modeling.
85.30.Kk - Junction diodes.

© EPLA 2008