Ab initio study of new sp3 silicon and germanium allotropes predicted from the zeolite topologies

Vladimir A. Saleev (), Alexandra V. Shipilova, Davide M. Proserpio and Giuseppe Fadda
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Vladimir A. Saleev: Samara National Research University – 34
Alexandra V. Shipilova: Samara National Research University – 34
Davide M. Proserpio: Samara Center for Theoretical Materials Science (SCTMS), Samara National Research University – 34
Giuseppe Fadda: Research and Education Center for Physics of Open Nonequilibrium Systems, Samara National Research University – 34

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 8, 1-10

Abstract: Abstract We study the structural, elastic, vibrational, electronic, and optical properties of six new silicon and germanium allotropes using ab initio quantum mechanical methods. These allotropes have been found first for carbon by using topological methods on a large sample of zeolites; this is extended here to Si and Ge, given their chemical similarity with C and their importance for the semiconductor industry and for photovoltaics. Some Si allotropes show excellent absorbance of solar light, making them an interesting alternatives to amorphous Si, whereas an allotrope of Ge has a very small band gap, in agreement with the metallic nature of amorphous Ge.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-80152-2

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