Quasiparticle energies and excitonic effects of the two-dimensional carbon allotrope graphdiyne: Theory and experiment
Quasiparticle energies and excitonic effects of the two-dimensional carbon allotrope graphdiyne: Theory and experiment
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二维碳同素异形体石墨炔的准粒子能量和激子效应：理论与实验
DOI：
10.1103/physrevb.84.075439
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发表时间：
2011-08-08
影响因子：
3.7
通讯作者：
Nagase, Shigeru
中科院分区：
文献类型：
--
作者：
Luo, Guangfu;Qian, Xuemin;Nagase, Shigeru
基于第一性原理计算和实验光谱，报道了最近合成的稳定的二维碳同素异形体石墨二炔的电子结构和光学性质。由于在降低的维度中增强的库仑相互作用，graphdiyne的带隙从密度泛函理论内的0.44 eV的值增加到$GW$多体理论内的1.10 eV。的光吸收占主导地位的激子效应与显着的电子-空穴结合能超过0.55 eV内的$GW$-Bethe-Salpeter方程计算。对石墨烯薄膜的光吸收进行了实验研究，并与理论计算进行了比较。
We report the electronic structure and optical properties of the recently synthesized stable two-dimensional carbon allotrope graphdiyne based on first-principles calculations and experimental optical spectrum. Due to the enhanced Coulomb interaction in reduced dimensionality, the band gap of graphdiyne increases to 1.10 eV within the $GW$ many-body theory from a value of 0.44 eV within the density functional theory. The optical absorption is dominated by excitonic effects with a remarkable electron-hole binding energy of over 0.55 eV within the $GW$--Bethe-Salpeter equation calculation. Experimental optical absorption of graphdiyne films is performed, and comparison with the theoretical calculations is analyzed in detail.