Functionalized few-layer silicene nanosheets: stability, elastic, structural, and electronic properties
Bruno Ipaves, João F. Justo, L. V. C. Assali
Abstract
trilayers are all dynamically stable, based on their respective phonon dispersion spectra. Particularly, there is scarce literature regarding functionalized trilayer silicene systems and, in this work, we found four new nanosheet systems with interesting physical properties and promising applications. Additionally, according to their standard enthalpies of formation and by exploring their electronic properties, we established that those structures could be experimentally accessed, and we discovered that those silicene nanosheets are indirect band gap semiconductors when functionalized with N or P atoms and metallic with B or Al ones. Finally, we envision potential applications for those nanosheets in alkali-metal ion batteries, van der Waals heterostructures, UV-light devices, and thermoelectric materials.