First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors

2009 ◽  
Vol 113 (26) ◽  
pp. 8813-8819 ◽  
Author(s):  
Shu-Hao Wen ◽  
An Li ◽  
Junling Song ◽  
Wei-Qiao Deng ◽  
Ke-Li Han ◽  
...  
Keyword(s):  
Organic Semiconductors ◽  
First Principles

Controlled electrical doping of organic semiconductors: a combined intra- and intermolecular perspective from first principles

2016 ◽  
Vol 18 (27) ◽  
pp. 17890-17897 ◽  
Author(s):  
Bora Joo ◽  
Eung-Gun Kim
Keyword(s):  
Charge Transfer ◽  
Organic Semiconductors ◽  
First Principles ◽  
Full Account ◽  
Geometric Changes

Despite doping being an intermolecular process, the identification of the transfer modes requires a full account of intramolecular geometric changes during charge transfer.

scholarly journals Exploring organic semiconductors in solution: the effects of solvation, alkylization, and doping

2021 ◽  
Author(s):  
Jannis Krumland ◽  
Ana Maria Valencia ◽  
Caterina Cocchi
Keyword(s):  
Optical Properties ◽  
Organic Semiconductors ◽  
First Principles ◽  
Electronic And Optical Properties ◽  
The Impact

We analyze the impact and the interplay of solvation, alkylization, and doping on the structural, electronic, and optical properties organic semiconductors modeled from first principles.

Chemical-State Analysis of Organic Semiconductors Using Soft X-ray Absorption Spectroscopy Combined with First-Principles Calculation

2012 ◽  
Vol 116 (6) ◽  
pp. 1527-1531 ◽  
Author(s):  
Yutaka Natsume ◽  
Teiichiro Kohno ◽  
Takashi Minakata ◽  
Tokuzo Konishi ◽  
Eric M. Gullikson ◽  
...  
Keyword(s):  
Organic Semiconductors ◽  
Absorption Spectroscopy ◽  
First Principles ◽  
Chemical State ◽  
First Principles Calculation ◽  
X Ray ◽  
X Ray Absorption ◽  
State Analysis

scholarly journals Active discovery of organic semiconductors

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Christian Kunkel ◽  
Johannes T. Margraf ◽  
Ke Chen ◽  
Harald Oberhofer ◽  
Karsten Reuter
Keyword(s):  
Organic Semiconductors ◽  
First Principles ◽  
Organic Molecules ◽  
Design Space ◽  
Chemical Space ◽  
Search Space ◽  
First Principles Calculations ◽  
Test Space ◽  
Predictive Quality ◽  
Conduction Properties

AbstractThe versatility of organic molecules generates a rich design space for organic semiconductors (OSCs) considered for electronics applications. Offering unparalleled promise for materials discovery, the vastness of this design space also dictates efficient search strategies. Here, we present an active machine learning (AML) approach that explores an unlimited search space through consecutive application of molecular morphing operations. Evaluating the suitability of OSC candidates on the basis of charge injection and mobility descriptors, the approach successively queries predictive-quality first-principles calculations to build a refining surrogate model. The AML approach is optimized in a truncated test space, providing deep methodological insight by visualizing it as a chemical space network. Significantly outperforming a conventional computational funnel, the optimized AML approach rapidly identifies well-known and hitherto unknown molecular OSC candidates with superior charge conduction properties. Most importantly, it constantly finds further candidates with highest efficiency while continuing its exploration of the endless design space.

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