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First-principles study of siloxene and germoxene: Stable conformations, electronic properties and defects
2nd World Congress on Bio Summit & Molecular Biology Expo
Apostolos Atsalakis
University of Cambridge, UK
Posters & Accepted Abstracts: J Biotechnol Biomater
Abstract
Recent interest in two-dimensional (2D) forms of Si and Ge has surged recently with a focus on silicene and germanene, the Si and Ge-based analogues of graphene as well as their derivatives. Siloxene and germoxene are 2D materials made of honeycomb Si and Ge backbone sheets that are decorated with H atoms and OH groups. This work uses first-principles calculations to probe the properties of their various conformations. It is shown that the most stable siloxene (and germoxene) polymorph is the so-called washboard structure and not the chair geometry assumed in previous studies. The stability of the washboard configuration relates to the formation of a network of hydrogen bonds between its hydroxyl groups. It is also found with hybrid functional calculations that siloxene and germoxene are wide band-gap semiconductors with gap values of 3.20 eV and 2.64 eV, respectively. Finally, we show that H and OH vacancies introduce spin polarization in these 2D materials and have a tendency to pair up in stable di-vacancies.Biography
Email: aa852@cam.ac.uk
