Charge transfer dynamics at the boron subphthalocyanine chloride/C60 interface: non-adiabatic dynamics study with Libra-X-Reference-Cited by-同舟云学术

Charge transfer dynamics at the boron subphthalocyanine chloride/C60 interface: non-adiabatic dynamics study with Libra-X

Published:2018 Issue:39 Volume:20 Page:25275-25294
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sato Kosuke¹²³^ORCID,Pradhan Ekadashi⁴⁵⁶⁷⁸^ORCID,Asahi Ryoji¹²³,Akimov Alexey V.⁴⁵⁶⁷⁸^ORCID

Affiliation:

1. Toyota Central Research and Development Laboratories, Inc.

2. Nagakute

3. Japan

4. Department of Chemistry

5. University at Buffalo

6. The State University of New York

7. New York 14260-3000

8. USA

Abstract

The Libra-X software for non-adiabatic molecular dynamics is reported. It is used to comprehensively study the charge transfer dynamics at the boron subphtalocyanine chloride (SubPc)/fullerene (C₆₀) interface.

Funder

Research Foundation for the State University of New York

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP03841D

Reference167 articles.

1. Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: From Structure: Property Relationships to Design Rules

2. Design of Organic Dyes and Cobalt Polypyridine Redox Mediators for High-Efficiency Dye-Sensitized Solar Cells

3. Ternary Organic Solar Cells Based on Two Highly Efficient Polymer Donors with Enhanced Power Conversion Efficiency

4. Fast charge separation in a non-fullerene organic solar cell with a small driving force

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