https://doi.org/10.1140/epjb/e2017-80152-2
Regular Article
Ab initio study of new sp3 silicon and germanium allotropes predicted from the zeolite topologies*
1 Department of Physics, Samara National Research University – 34, Moskovskoe Shosse, Samara 443086, Russia
2 Samara Center for Theoretical Materials Science (SCTMS), Samara National Research University – 34, Moskovskoe Shosse, Samara 443086, Russia
3 Università degli Studi di Milano, Dipartimento di Chimica – via Golgi, 19, 20133 Milano, Italy
4 Research and Education Center for Physics of Open Nonequilibrium Systems, Samara National Research University – 34, Moskovskoe Shosse, Samara 443086, Russia
a
e-mail: saleev@samsu.ru
Received: 14 March 2017
Received in final form: 24 May 2017
Published online: 9 August 2017
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.
Key words: Solid State and Materials
Supplementary material in the form of one pdf file available from the Journal web page at https://doi.org/10.1140/epjb/e2017-80152-2
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2017
