Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties-Reference-Cited by-同舟云学术

Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

Published:2017 Issue:41 Volume:19 Page:28330-28343
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Pal Amrita¹²³⁴,Wen Lai Kai⁵⁶⁴,Jun Chia Yao⁵⁶⁴,Jeon Il⁷⁸⁹¹⁰^ORCID,Matsuo Yutaka⁷⁸⁹¹⁰^ORCID,Manzhos Sergei¹²³⁴^ORCID

Affiliation:

1. Department of Mechanical Engineering

2. National University of Singapore

3. Singapore 117576

4. Singapore

5. NUS High School of Mathematics and Science

6. Singapore 129957

7. Department of Chemistry

8. The University of Tokyo

9. Tokyo 113-0033

10. Japan

Abstract

Comparative DFT–DFTB study of multiple derivatives of C60 and C70 with different addends, in molecular and solid state.

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/C7CP05290A

Reference121 articles.

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5. Bulk heterojunction solar cells with internal quantum efficiency approaching 100%

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