Labanya Bhattacharya

Labanya Bhattacharya
Indian Institute of Technology (ISM) Dhanbad | ISM · Department of Applied Physics

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8
Publications
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17
Citations

Publications

Publications (8)
Article
A series of donor–acceptor-donor (D-A-D) type small molecule (SM) donors containing Pechmann dye analogues (N, S, O) are designed and their geometrical, optoelectronic, charge transport, and photovoltaic properties are investigated using density functional theory (DFT). The structural modification of the donor backbone has been performed via additi...
Article
In this study, the impact of fluoroalkyl side chain substitution on the air-stability, π-stacking ability, and charge transport properties of the versatile acceptor moiety naphthalene tetracarboxylic diimide (NDI) has been explored. A density functional theory (DFT) study has been carried out for a series of 24 compounds having different side chain...
Article
The effect of structural modulation on a series of donor‐acceptor (D‐A) copolymers (1‐7), comprising of thieno[3,2‐b]thiophene (TT) donor and thiazole‐flanked different bis‐amide‐functionalized acceptor units, has been explored. Structural functionalization has been performed by incorporating aromatic rings in the bis‐amide‐functionalized bipyrroly...
Article
The present work describes computational studies on structural, electronic, charge transport and photovoltaic properties of donor-acceptor-donor (D-A-D) type of compounds based on two regioisomers of diketopyrrolopyrrole. Diketopyrrolo[3,4-c]pyrrole (DPP1), a well known electron acceptor moeity and its regioisomer diketopyrrolo[3,2-b]pyrrole (DPP2)...
Conference Paper
A density functional study is reported to understand the impact of structural modification of benzothiadiazole (BT) electron-deficient acceptor unit of cyclopentadithiophene (CPDT) donor and BT acceptor based copolymer (P1). In our study, BT unit is replaced by two different acceptor units with a relatively stronger light-absorbing ability such as...
Conference Paper
Full-text available
A theoretical study is reported for designing π-conjugated small molecules composed of (E)-1, 2-Di(thiophen-2-yl) ethene (TVT) donor and -CN substituted isoindigo (2CNIID) acceptor unit. We investigate the effect cyano (-CN) substitution in the isoindigo (IID) acceptor unit on the optoelectronic and photovoltaic properties. The ground state and exc...
Article
Full-text available
We report a density functional theory study of the effect of electron‐withdrawing groups such as –F, –CN, –NO2 on the geometrical, optoelectronic, intramolecular charge transfer (ICT), and photovoltaic properties of (E)‐1,2‐bis(5‐alkyl‐[2,3′‐bithiophene]‐2′‐yl)ethene (TVT‐T) based donor‐acceptor (D‐A) copolymers with different acceptor units, that...
Conference Paper
Full-text available
Two different oligomers, containing methyl substituted Benzodithiophene (BDT) as donor unit, fluorinated thiophene as the π-bridge unit and two different kinds of acceptors based on fluorinated benzothiadiazole, fluorinated benzoselenadiazole units are designed for bulk heterojunction (BHJ) organic solar cell (OSC). The ground and excited state pro...

Questions

Question (1)
Question
The ∆GCT in the process of exciton dissociation can be evaluated by the Rehm-Weller equation. (Ref: equ no 14, pg no 17273, X. Liu et al., doi: 10.1021/jp503248a, J. Phys. Chem. C 2014,118, 17266-17278. In that expression, the term ∆E0-0 is defined as the energy of the lowest excited state of the free-base donor. What is meant by free-base donor in this context?
The referred journal is attached herewith.

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