Presentation Information
[1E04]Electronic, Optical, and Excitonic properties of Graphane and Planar Polysilane
*Ranferi Cancino Betancourt1, Daisuke Nakagawa1, Syeda Anmol Rida1, Akira Sumiyoshi1, Shota Sato1, Naoki Shinyoshi1, Jun Nakamura1 (1. Department of Engineering Science, The University of Electro-Communications (UEC Tokyo), 1-5-1 Chofugaoka, Chofu, Tokyo 182-8585, Japan (Japan))
Graphane is a two-dimensional material with sp³ bonds formed by hydrogenating graphene, while planar polysilane is its silicon-based counterpart. We investigated their electronic and optical properties using first-principles calculations based on Density Functional Theory (DFT), the GW approximation, and the Bethe–Salpeter Equation (BSE). Both materials are semiconductors, but they exhibit markedly different optical behavior. Graphane has a Nearly Free Electron (NFE) conduction-band state, leading to weak optical absorption near the band gap, whereas polysilane shows strong absorption close to its band gap due to Si–Si antibonding conduction states. GW calculations predict band gaps of 5.19 eV for graphane and 3.72 eV for polysilane. BSE calculations reveal bound excitons with binding energies of 1.39 eV and 0.46 eV, respectively. These contrasting electronic and excitonic properties highlight the potential of both materials for future optoelectronic applications.
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