Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System

Jr Itamar Borges; Adelia Aquino; Andreas Köhn; Reed Nieman; William Hase; Lin X. Chen; Hans Lischka

Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System

Jr Itamar Borges, Adelia Aquino, Andreas Köhn, Reed Nieman, William Hase, Lin X. Chen, Hans Lischka

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

Abstract

A detailed quantum chemical simulation of the excitonic and charge-transfer (CT) states of a bulk heterojunction model containing poly(thieno[3,4-b]- thiophene benzodithiophene) (PTB1)/[6,6]-phenyl-C61- butyric acid methyl ester (PCBM) is reported. The largest molecular model contains two stacked PTB1 trimer chains interacting with C60 positioned on top of and lateral to the (PTB1)3 stack. The calculations were performed using the algebraic diagrammatic construction method to second order (ADC(2)). One main result of the calculations is that the CT states are located below the bright inter-chain excitonic state, directly accessible via internal conversion processes. The other important aspects of the calculations are the formation of discrete bands of CT states originating from the lateral C60’s and the importance of inter-chain charge delocalization for the stability of the CT states. A simple model for the charge separation step is also given, revealing the energetic feasibility of

Original language	English
Pages (from-to)	18252-18255
Journal	Journal of the American Chemical Society
State	Published - 2013

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title = "Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System",

abstract = "A detailed quantum chemical simulation of the excitonic and charge-transfer (CT) states of a bulk heterojunction model containing poly(thieno[3,4-b]- thiophene benzodithiophene) (PTB1)/[6,6]-phenyl-C61- butyric acid methyl ester (PCBM) is reported. The largest molecular model contains two stacked PTB1 trimer chains interacting with C60 positioned on top of and lateral to the (PTB1)3 stack. The calculations were performed using the algebraic diagrammatic construction method to second order (ADC(2)). One main result of the calculations is that the CT states are located below the bright inter-chain excitonic state, directly accessible via internal conversion processes. The other important aspects of the calculations are the formation of discrete bands of CT states originating from the lateral C60{\textquoteright}s and the importance of inter-chain charge delocalization for the stability of the CT states. A simple model for the charge separation step is also given, revealing the energetic feasibility of",

author = "{Itamar Borges}, Jr and Adelia Aquino and Andreas K{\"o}hn and Reed Nieman and William Hase and Chen, {Lin X.} and Hans Lischka",

year = "2013",

language = "English",

pages = "18252--18255",

journal = "Journal of the American Chemical Society",

}

TY - JOUR

T1 - Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System

AU - Itamar Borges, Jr

AU - Aquino, Adelia

AU - Köhn, Andreas

AU - Nieman, Reed

AU - Hase, William

AU - Chen, Lin X.

AU - Lischka, Hans

PY - 2013

Y1 - 2013

N2 - A detailed quantum chemical simulation of the excitonic and charge-transfer (CT) states of a bulk heterojunction model containing poly(thieno[3,4-b]- thiophene benzodithiophene) (PTB1)/[6,6]-phenyl-C61- butyric acid methyl ester (PCBM) is reported. The largest molecular model contains two stacked PTB1 trimer chains interacting with C60 positioned on top of and lateral to the (PTB1)3 stack. The calculations were performed using the algebraic diagrammatic construction method to second order (ADC(2)). One main result of the calculations is that the CT states are located below the bright inter-chain excitonic state, directly accessible via internal conversion processes. The other important aspects of the calculations are the formation of discrete bands of CT states originating from the lateral C60’s and the importance of inter-chain charge delocalization for the stability of the CT states. A simple model for the charge separation step is also given, revealing the energetic feasibility of

AB - A detailed quantum chemical simulation of the excitonic and charge-transfer (CT) states of a bulk heterojunction model containing poly(thieno[3,4-b]- thiophene benzodithiophene) (PTB1)/[6,6]-phenyl-C61- butyric acid methyl ester (PCBM) is reported. The largest molecular model contains two stacked PTB1 trimer chains interacting with C60 positioned on top of and lateral to the (PTB1)3 stack. The calculations were performed using the algebraic diagrammatic construction method to second order (ADC(2)). One main result of the calculations is that the CT states are located below the bright inter-chain excitonic state, directly accessible via internal conversion processes. The other important aspects of the calculations are the formation of discrete bands of CT states originating from the lateral C60’s and the importance of inter-chain charge delocalization for the stability of the CT states. A simple model for the charge separation step is also given, revealing the energetic feasibility of

M3 - Article

SP - 18252

EP - 18255

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

ER -