Structural and electronic properties of amorphous silicon and germanium monolayers and nanotubes: A DFT investigation

Author(s)

Tromer, Raphael M. ; Pereira Junior, Marcelo L. ; Ribeiro Junior, Luiz. A. ; Galvao, Douglas S.

• Document type: Journal article
• Source: Chemical Physics Letters; v. 856, p. 5-pg., 2024-09-27.

Abstract

A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC). Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and germanium MAC analogs. Typical unit cells contain more than 600 atoms. We also considered their corresponding nanotube structures. The cohesion energy values for MASi and MAGe are approximately 3.0 eV/atom lower than the energy ordering of silicene and germanene, respectively. Their electronic behavior varies from metallic to small band gap semiconductors. Since silicene, germanene, and MAC have already been experimentally realized, the corresponding MAC-like versions we propose are within our present synthetic capabilities. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC