Details

Autor(en) / Beteiligte

• Zhang, Jin
• Ren, Jun
• Fu, HuiXia
• Ding, ZiJing
• Li, Hui
• Meng, Sheng

Titel

Two-dimensional silicon-carbon hybrids with a honeycomb lattice： New family for two-dimensional photovoltaic materials

Ist Teil von

• Science China. Physics, mechanics & astronomy, 2015-10, Vol.58 (10), p.81-88, Article 106801

Ort / Verlag

Beijing: Science China Press

Erscheinungsjahr

2015

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• We predict a series of new two-dimensional （2D） inorganic materials made of silicon and carbon elements （2D SixC1-X） based on density functional theory. Our calculations on optimized structure, phonon dispersion, and finite temperature molecular dynamics confirm the stability of 2D SixC1-X sheets in a two-dimensional, graphene-like, honeycomb lattice. The electronic band gaps vary from zero to 2.5 eV as the ratio x changes in 2D SixC1-X changes, suggesting a versatile electronic structure in these sheets. Interestingly, among these structures Si0.25C0.75 and Si0.75C0.25 with graphene-like superlattices are semimetals with zero band gap as their π and π^＊ bands cross linearly at the Fermi level. Atomic structural searches based on particle-swarm optimization show that the ordered 2D SixC1-X structures are energetically favorable. Optical absorption calculations demonstrate that the 2D silicon-carbon hybrid materials have strong photoabsorption in visible light region, which hold promising potential in photovoltaic applications. Such unique electronic and optical properties in 2D SixC1-X have profound implications in nanoelectronic and photovoltaic device applications.