Exploring the properties of carbazole-based derivatives as hole transport materials from first principle and MD simulation

Exploring the properties of carbazole-based derivatives as hole transport materials from first... Although the perovskite solar cell (PSC) without hole transport materials (HTM) has been developed, the power conversion efficiency (PCE) is still less than 15%. Exploring efficient and low cost HTMs is still the urgent requirement for the further development of efficient PSCs. Three new HTMs, H5, H6, and H7, are designed on the basis of X25, in which N-p-methoxyphenyl-1-naphthylamine, 9,9-dimethyl-acridine, and 9,9-dimethyl-10-phenyl-9,10-dihydroacridine are utilized as side groups, respectively, along with the 9-(4-methoxyphenyl)-9H-carbazole core. The performance of new designed molecules is evaluated from various aspects including frontier molecular orbital, absorption spectrum, and hole mobility. More importantly, the interfacial properties between HTM and CH3NH3PbI3 (110) surface are explored. After adsorption, the band gap of CH3NH3PbI3 (110) surface is almost kept but the energy levels of HTMs are varied indicating that it is necessary to study the adsorption properties rather than only the isolated HTM molecule. Actually, the side groups in H5, H6, and H7 have been employed as side groups to constitute molecules applied in some relevant regions, which would provide an alternative pathway to develop new HTM rather than synthesis of new groups. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Organic Electronics Elsevier

Exploring the properties of carbazole-based derivatives as hole transport materials from first principle and MD simulation

Loading next page...
 
/lp/elsevier/exploring-the-properties-of-carbazole-based-derivatives-as-hole-Bm9FcV54kh
Publisher
Elsevier
Copyright
Copyright © 2017 Elsevier B.V.
ISSN
1566-1199
D.O.I.
10.1016/j.orgel.2017.12.010
Publisher site
See Article on Publisher Site

Abstract

Although the perovskite solar cell (PSC) without hole transport materials (HTM) has been developed, the power conversion efficiency (PCE) is still less than 15%. Exploring efficient and low cost HTMs is still the urgent requirement for the further development of efficient PSCs. Three new HTMs, H5, H6, and H7, are designed on the basis of X25, in which N-p-methoxyphenyl-1-naphthylamine, 9,9-dimethyl-acridine, and 9,9-dimethyl-10-phenyl-9,10-dihydroacridine are utilized as side groups, respectively, along with the 9-(4-methoxyphenyl)-9H-carbazole core. The performance of new designed molecules is evaluated from various aspects including frontier molecular orbital, absorption spectrum, and hole mobility. More importantly, the interfacial properties between HTM and CH3NH3PbI3 (110) surface are explored. After adsorption, the band gap of CH3NH3PbI3 (110) surface is almost kept but the energy levels of HTMs are varied indicating that it is necessary to study the adsorption properties rather than only the isolated HTM molecule. Actually, the side groups in H5, H6, and H7 have been employed as side groups to constitute molecules applied in some relevant regions, which would provide an alternative pathway to develop new HTM rather than synthesis of new groups.

Journal

Organic ElectronicsElsevier

Published: Mar 1, 2018

References

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 12 million articles from more than
10,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Unlimited reading

Read as many articles as you need. Full articles with original layout, charts and figures. Read online, from anywhere.

Stay up to date

Keep up with your field with Personalized Recommendations and Follow Journals to get automatic updates.

Organize your research

It’s easy to organize your research with our built-in tools.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve Freelancer

DeepDyve Pro

Price
FREE
$49/month

$360/year
Save searches from Google Scholar, PubMed
Create lists to organize your research
Export lists, citations
Read DeepDyve articles
Abstract access only
Unlimited access to over
18 million full-text articles
Print
20 pages/month
PDF Discount
20% off