期刊
PHYSICAL REVIEW B
卷 84, 期 7, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.075439
关键词
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资金
- National Natural Science Foundation of China [10774003, 21031006, 10874187, 20873155]
- Ministry of Science and Technology of China [2007CB936200]
- Program for New Century Excellent Talents in University of Ministry of Education
- National Foundation for Fostering Talents of Basic Science of China [J0630311]
- Ministry of Education, Culture, Sports, Science and Technology in Japan
- Nebraska Research Initiative and Department of Energy in United States [DE-EE0003174]
- EPSCoR
- Office Of The Director [1010674] Funding Source: National Science Foundation
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.
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