Classification of hydrides according to features of band structure

Abstract

In this work band structure of hydrides has been studied by the density functional According to this criterion the hydrides can be classified as type-s, -p, -d or hybridised materials.The classifications can be useful for applications of hydrides for the construction and processing of electronic devices in frame of the recently invented "hydride electronics".

Structural, electronic, optical and elastic properties of the complex K2PtCl6-structure hydridesARuH6(A= Mg, Ca, Sr and Ba): first-principles study

“…(ii) There are no available theoretical or experimental data in the scientific literature concerning the elastic properties of the title systems. Hence, in this context, it is of more than fundamental interest to provide more accurate data than those already reported in the literature [9,29,30,[36][37][38][39] for the electronic structures and to estimate numerical values for the elastic constants of these materials. Thus, the principal aim of the present work is to provide these aforementioned lacking data, i.e.…”

“…On other hand, the high temperature stabilities and semiconducting character of some of these materials led the researchers to the idea that these hydrides can be useful in semiconductor electronics [33,34], photovoltaics [35] and optoelectronic devices [36]. The requested hydrides for the above-mentioned novel applications should be air-and moisture-stable; their kinetics of hydrogenation/dehydrogenation processes should be as slow as possible; they should have open fundamental band gaps and be capable of conducting electrical current [29]. Consequently, in order to predict their properties, such as structural, elastic, electronic and optical properties, the characterisations of hydrides become highly required to verify the prerequisite for these novel applications.…”

“…they have been the subject of intensive experimental and theoretical research efforts [23,[26][27][28]. For the aforementioned applications, especially for the hydrogen solid-state storage application, the requested hydrides should have some specific properties, such as fast kinetics of the hydrogenation/dehydrogenation processes without degradation of the material, low temperature at which the hydrogenation/dehydrogenation occurs, large hydrogen content, low total weight and powder form of hydrides [29,30]. However, nowadays, some of the synthetised hydrides with a higher hydrogen concentration are characterised by slower hydrogenation kinetics even at elevated temperature.…”