Charge transport in polythiophene molecular device: DFT analysis

Sirohi, Ankit; SanthiBhushan, Boddepalli; Srivastava, Anurag

doi:10.1007/s00894-021-04680-w

Cited by 4 publications

(3 citation statements)

References 31 publications

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“…The lower HOMO-LUMO bandgap value may come from a lesser dihedral angle. [62] Among these molecules, DTBCIC-Cl has stronger flatness and tighter packing and may have a smaller energy gap. This would be more favorable for the charge transport process and could potentially improve various optoelectronic properties.…”

Section: Molecular Structures and Fmosmentioning

confidence: 99%

Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

Zhang 张,

Song 宋,

Ma 马

et al. 2024

Chinese Phys. B

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The selection of photoactive layer materials for organic solar cells (OSCs) is an essential link in the photoelectric conversion process. It is well known that chlorophyll is a rich pigment in nature and is extremely valuable for photosynthesis. However, there is little research on how to improve the efficiency of chlorophyll-based OSCs by matching chlorophyll derivatives with excellent non-fullerene acceptors to form heterojunctions. Therefore, in this study, we utilize a chlorophyll derivative Ce6Me3 as a donor material and investigate the performance of its heterojunction with acceptor materials. Through density functional theory, the photoelectric performances of acceptors, including the fullerene derivative PC71BM and the terminal halogenated non-fullerene DTBCIC series, are compared in detail. It is found that DTBCIC-Cl has better planarity, light absorption, electron affinity, charge reorganization energy and charge mobility than others. Ce6Me3 has good energy level matching and absorption spectral complementarity with the investigated acceptor molecules and also shows good electron donor properties. Furthermore, the designed Ce6Me3/DTBCIC interfaces have improved charge separation and reorganization rates (KCS/KCR) compared with the Ce6Me3/PC71BM interface. This research provides a theoretical basis for the design of photoactive layer materials for chlorophyll-based OSCs.

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Section: Molecular Structures and Fmosmentioning

confidence: 99%

Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

Zhang 张,

Song 宋,

Ma 马

et al. 2024

Chinese Phys. B

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“…To further verify the adsorption type of graphene-based materials for polar small molecules, the charge difference density of the optimized structure was analyzed. In Figure 7, the red area represents an increase in charge, and the blue area represents a decrease in charge [21,22]. In the GE and PGE systems, the acetic acid molecule only undergoes intramolecular electron transfer, while the oxygen-containing groups of HPGE and COOH-HPGE undergo obvious charge transfer with the acetic acid molecule (at the arrow).…”

Section: Adsorption Characteristicsmentioning

confidence: 99%

Investigation on Adsorption of Polar Molecules in Vegetable Insulating Oil by Functional Fossil Graphene

Liang¹,

Liu²,

Shao³

et al. 2023

Materials

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As a new engineering dielectric, vegetable insulating oil is widely used in electrical equipment. Small polar molecules such as alcohol and acid will be produced during the oil-immersed electrical equipment operation, which seriously affects the safety of equipment. The polar molecule can be removed by using functional fossil graphene materials. However, the structural design and group modification of graphene materials lack a theoretical basis. Therefore, in this paper, molecular dynamics (MD) and quantum mechanics theory (Dmol3) were utilized to study the adsorption kinetics and mechanism of graphene (GE), porous graphene (PGE), porous hydroxy graphene (HPGE), and porous graphene modified by hydroxyl and carboxyl groups (COOH-HPGE) on polar small molecules in vegetable oil. The results show that graphene-based materials can effectively adsorb polar small molecules in vegetable oil, and that the modification of graphene materials with carboxyl and hydroxyl groups improves their adsorption ability for polar small molecules, which is attributed to the conversion of physical adsorption to chemical adsorption by the modification of oxygen-containing groups. This study provides a theoretical basis for the design and preparation of graphene materials with high adsorption properties.

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“…These investigations demonstrate that a variety of the molecule-structures, anchoring groups, and electrode materials, are important in molecular electron transport. The field of molecular electronics is one such technology that can enable high integration densities and low power consumption (Sirohi, et al, 2021). The ultimate goals of molecular electronics are the miniaturization of electronic devices and the integration of functional molecular devices into circuits.…”

Section: Introductionmentioning

confidence: 99%

Charge Transport Enhancement in Some Acene-Based Molecular Junctions

Ibrahim,

Babaji,

Galadanchi

2024

dujopas

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The field of single molecule electronics research has been spurred by the need to add functionality to next-generation electronic circuits and the desire to miniaturize devices. We focused on some acenebased molecular junctions, in which molecules are connected to Au electrodes via anchor groups. The frontier molecular orbitals (FMOs) and charge transport nature of the junction were examined by employing the density functional theory (DFT) in conjunction with the non-equilibrium Green's functional (NEGF) formalism. Particular attention was paid to the anchoring groups (NH2, S, CN, and SH), chemical impurity doping (B, N, and NB), and side groups (-CH3, -NH2, and –NO2). The findings demonstrate that the FMOs can change depending on the dopants or substituents employed. Additionally, it is noted that depending on the materials employed, charge transfer may be p-type or ntype. It is discovered that the molecular junctions have the highest conductivity when cyanides are used as anchor groups. It is therefore the ideal anchor material to utilize with tetracene and pentacene molecules. Understanding and creating n-type or p-typed high conductivity single molecule electronic components can be greatly aided by these discoveries.

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Charge transport in polythiophene molecular device: DFT analysis

Cited by 4 publications

References 31 publications

Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

Investigation on Adsorption of Polar Molecules in Vegetable Insulating Oil by Functional Fossil Graphene

Charge Transport Enhancement in Some Acene-Based Molecular Junctions

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