Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 13, Issue 50, Pages 11622-11629Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.2c02702
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Funding
- National Natural Science Foundation of China [52006057]
- Strategic Priority Research Program of CAS [XDB28000000]
- Fundamental Research Funds for the Central Universities [531119200237, 541109010001]
- NSFC [11834014]
- State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body at Hunan University [52175013]
- Platform Projects of Chinese Academy of Sciences
- Natural Science Foundation of Chongqing, China [CSTB2022NSCQ-MSX0332]
- National Key R&D Program of China [2018YFA0305800]
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This study comprehensively investigates the properties of a novel fullerene monolayer using advanced computational methods, revealing its close-to-experimental band gap, optical absorption performance, and potential applications in various fields.
Nanoclusters like fullerenes as the unit to build intriguing two-dimensional (2D) topological structures is of great challenge. Here we propose three bridged fullerene monolayers and comprehensively investigate the novel fullerene monolayer (alpha-C60-2D) as synthesized experimentally [Hou et al. Nature 2022, 606, 507-510] by state-of-the-art first-principles calculations. Our results show that alpha-C60- 2D has a direct band gap of 1.55 eV close to the experimental value, an optical linear dichroism with strong absorption in the long-wave ultraviolet region, a small anisotropic Young's modulus, a large hole mobility, and an ultrahigh Seebeck coefficient at middle-low temperatures. It is unveiled that the anisotropic optical, mechanical, electrical, and thermoelectric properties of alpha-C60-2D originate from the asymmetric bridging arrangements between C60 clusters. Our study promises potential applications of monolayer fullerene networks in lots of fields.
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