Ab initio study of new sp3 silicon and germanium allotropes predicted from the zeolite topologies
Articolo
Data di Pubblicazione:
2017
Citazione:
Ab initio study of new sp3 silicon and germanium allotropes predicted from the zeolite topologies / V..A. Saleev, A..V. Shipilova, D.M. Proserpio, G. Fadda. - In: THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS. - ISSN 1434-6028. - 90:8(2017 Aug), pp. 150.1-150.10.
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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Solid State and Materials; Electronic, Optical and Magnetic Materials; Condensed Matter Physics
Elenco autori:
V..A. Saleev, A..V. Shipilova, D.M. Proserpio, G. Fadda
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