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