ICCAS OpenIR
Quasiparticle energies and excitonic effects of the two-dimensional carbon allotrope graphdiyne: Theory and experiment
Luo, Guangfu1,2,3; Qian, Xuemin4; Liu, Huibiao4; Qin, Rui1,2; Zhou, Jing1,2; Li, Linze1,2; Gao, Zhengxiang1,2; Wang, Enge1,2; Mei, Wai-Ning5; Lu, Jing1,2; Li, Yuliang4; Nagase, Shigeru3
2011-08-08
Source PublicationPHYSICAL REVIEW B
ISSN1098-0121
Volume84Issue:7
AbstractWe 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.
DOI10.1103/PhysRevB.84.075439
Indexed BySCI
Language英语
WOS IDWOS:000293618900024
PublisherAMER PHYSICAL SOC
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Cited Times:161[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/72976
Collection中国科学院化学研究所
Corresponding AuthorLuo, Guangfu
Affiliation1.Peking Univ, State Key Lab Mesoscop Phys, Beijing 100871, Peoples R China
2.Peking Univ, Dept Phys, Beijing 100871, Peoples R China
3.Natl Inst Nat Sci, Inst Mol Sci, Dept Theoret & Computat Mol Sci, Okazaki, Aichi 4448585, Japan
4.Chinese Acad Sci, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China
5.Univ Nebraska Omaha, Dept Phys, Omaha, NE 68182 USA
Recommended Citation
GB/T 7714
Luo, Guangfu,Qian, Xuemin,Liu, Huibiao,et al. Quasiparticle energies and excitonic effects of the two-dimensional carbon allotrope graphdiyne: Theory and experiment[J]. PHYSICAL REVIEW B,2011,84(7).
APA Luo, Guangfu.,Qian, Xuemin.,Liu, Huibiao.,Qin, Rui.,Zhou, Jing.,...&Nagase, Shigeru.(2011).Quasiparticle energies and excitonic effects of the two-dimensional carbon allotrope graphdiyne: Theory and experiment.PHYSICAL REVIEW B,84(7).
MLA Luo, Guangfu,et al."Quasiparticle energies and excitonic effects of the two-dimensional carbon allotrope graphdiyne: Theory and experiment".PHYSICAL REVIEW B 84.7(2011).
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