Paul Debolina, Deb Jyotirmoy, Bhattacharya Barnali, Sarkar Utpal
Department of Physics, Assam University, Silchar, Assam, 788011, India.
J Mol Model. 2018 Jul 14;24(8):204. doi: 10.1007/s00894-018-3735-3.
Utilizing first-principles calculations, we studied the electronic and optical properties of C, CXY, and XY fullerenes (X = B, Al; Y = N, P). These fullerenes are energetically stable, as demonstrated by their negative cohesive energies. The energy gap of C may be tuned by doping, and the BN fullerene was found to have the largest energy gap. All of the fullerenes had finite optical gaps, suggesting that they are optical semiconductors, and they strongly absorb UV radiation, so they could be used in UV light protection devices. They could also be used in solar cells and LEDs due to their low reflectivities. Graphical abstract Possible applications of doped C fullerene.
利用第一性原理计算，我们研究了C、CXY和XY富勒烯（X = B，Al；Y = N，P）的电子和光学性质。这些富勒烯在能量上是稳定的，其负结合能证明了这一点。C的能隙可以通过掺杂来调节，并且发现BN富勒烯具有最大的能隙。所有富勒烯都有有限的光学能隙，这表明它们是光学半导体，并且它们强烈吸收紫外线辐射，因此可用于紫外线防护装置。由于它们的低反射率，它们还可用于太阳能电池和发光二极管。图形摘要 掺杂C富勒烯的可能应用。
