Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates-Reference-Cited by-同舟云学术

Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates

Published:2017 Issue:7 Volume:19 Page:5617-5628
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Xue Hong-Tao¹²³⁴⁵^ORCID,Boschetto Gabriele¹²³⁴,Krompiec Michal⁶⁷⁸⁹⁴,Morse Graham E.⁶⁷⁸⁹⁴,Tang Fu-Ling⁵¹⁰¹¹¹²¹³,Skylaris Chris-Kriton¹²³⁴

Affiliation:

1. School of Chemistry

2. University of Southampton

3. Southampton

4. UK

5. State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals

6. Merck Chemicals Ltd

7. Chilworth Technical Centre

8. University Parkway

9. Southampton SO16 7QD

10. Department of Materials Science and Engineering

11. Lanzhou University of Technology

12. Lanzhou 730050

13. People's Republic of China

Abstract

Large-scale DFT calculations of fullerene solvates including one novel structure probe, the structural and electronic properties and optical absorption spectra.

Funder

Engineering and Physical Sciences Research Council

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP08165G

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2. High-efficiency photovoltaic devices based on annealed poly(3-hexylthiophene) and 1-(3-methoxycarbonyl)-propyl-1- phenyl-(6,6)C61 blends