论文标题
通过分层材料C3B的维度重新归一化的显着带隙重新归一化
Remarkable band gap renormalization via dimensionality of the layered material C3B
论文作者
论文摘要
使用密度功能理论和GW近似研究研究了新兴石墨碳硼化合物C3B的层依赖性电子和结构特性。我们发现，与单层C3B的中等准粒子带隙为2.55 eV，完全堆叠的散装相C3B的计算出的准粒子带隙为0.17 eV。因此，我们的结果表明，由于层间耦合和筛选效果，分层材料C3B表现出非常大的2.3 eV的带隙重新归一化，从而提供了具有非凡的带隙可调性的单个材料。单层C3B的准粒子带隙也超过1.0 eV，比密切相关的二维半导体C3N大。对近边缘电子状态的详细检查表明，C3B的传导和价带边缘分别由平面外和平面电子状态形成，这表明通过调节平面内和平面外相互作用来分别调节此类分层材料的带边缘有一个有趣的可能性。
Layer-dependent electronic and structural properties of emerging graphitic carbon boron compound C3B are investigated using both density functional theory and the GW approximation. We discover that, in contrast to a moderate quasiparticle band gap of 2.55 eV for monolayer C3B, the calculated quasiparticle band gap of perfectly stacked bulk phase C3B is as small as 0.17 eV. Therefore, our results suggest that layered material C3B exhibits a remarkably large band gap renormalization of over 2.3 eV due to the interlayer coupling and screening effects, providing a single material with an extraordinary band gap tunability. The quasiparticle band gap of monolayer C3B is also over 1.0 eV larger than that of C3N, a closely related two-dimensional semiconductor. Detailed inspections of the near-edge electronic states reveal that the conduction and valence band edges of C3B are formed by out-of-plane and in-plane electronic states, respectively, suggesting an interesting possibility of tuning the band edges of such layered material separately by modulating the in-plane and out-of-plane interactions.
