Article
Chemistry, Multidisciplinary
Jiwoo Min, Jaemin Im, Seung Hyun Kim, Hyun Ho Choi, Kilwon Cho
Summary: Molecular doping affects the charge transport pathways and mechanisms in conjugated polymer thin films, and this is highly attributed to the initial molecular ordering of the films. The study reveals the differences in coherent and incoherent charge transport and the impact of chemical structure on the charge transport performance.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Yulong Zheng, Rahul Venkatesh, Connor P. Callaway, Campbell Viersen, Kehinde H. Fagbohungbe, Aaron L. Liu, Chad Risko, Elsa Reichmanis, Carlos Silva-Acuna
Summary: Linear and nonlinear optical line shapes can reveal excitonic structure details in polymer semiconductors. In this study, absorption, photoluminescence, and transient absorption spectroscopies were used to analyze DPP-DTT copolymers and explore the relationship between their spectral line shapes and chain conformation. The results showed that chain conformation affects the line shapes, and higher concentrations lead to enhanced polymer chain order.
CHEMISTRY OF MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Nadzeya A. Kukhta, Christine K. Luscombe
Summary: This article highlights the importance of investigating the microstructure of conjugated polymers (CPs) and discusses previous developments in this field. Understanding the interplay between CP microstructure and properties can help improve the performance of organic electronic devices and enable easier device optimization and fabrication.
CHEMICAL COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Salvatore Gambino
Summary: The study found that a prototypical conjugated polymer does not show any preference for the transport of electrons or holes, exhibiting ambipolar charge transport. The presence of traps and unintentional p-doping makes it difficult to address the intrinsic nature of the charge transport mechanism. Analysis of experimental data revealed that the charge transport of holes is mainly governed by energetic disorder, while the electrons' conduction is controlled by both energetic and positional disorder.
Article
Chemistry, Multidisciplinary
Hui Li, Zhen Xu, Jian Song, Haoyu Chai, Lili Wu, Lidong Chen
Summary: Chemical doping of donor-acceptor (D-A) polymers is crucial for highly efficient optoelectronic devices. A new D-A polymer, Pg(3)2T-OTz, was designed and synthesized with high carrier concentration and mobility achieved through a single-solution doping method. The research demonstrates that modulation of acceptor strength combined with side-chain engineering is an effective strategy to improve both doping efficiency and carrier transport properties of D-A polymers.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Manying Liu, Zhenyang Li, Guofeng Wei, Erchuang Fan, Qingli Feng, Dandan Zhao, Yanru Guo, Yange Zhang, Zhi Zheng
Summary: Using the crystalline ECTF film based on the coordination action between pyridinic N and Pb2+, high-quality CsPbBr3@ ECTF-1 films are produced via in situ reaction of PbBr2 and CsBr. These films have fewer grain boundaries, better charge transfer, and superior photoelectron and hole separation compared to pristine CsPbBr3 film.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Polymer Science
Yan-Cheng Lin, Megumi Matsuda, Chun-Kai Chen, Wei-Chen Yang, Chu-Chen Chueh, Tomoya Higashihara, Wen-Chang Chen
Summary: In this study, three NDI-based random terpolymers were synthesized by introducing functionalized conjugation break spacers (CBSs) with ester, sulfone, and amide groups to improve the stretchability of N-type semiconducting polymers. It was found that polymers with ester and amide-based CBSs exhibited better electron mobility performance during stretching and could retain a high mu(e) retention rate. This research provides insights into the mobility-stretchability properties of N-type semiconducting polymers for potential applications in intrinsically stretchable and wearable electronics.
Article
Polymer Science
Alexey N. Lachinov, Danfis D. Karamov, Azat F. Galiev, Sergey N. Salazkin, Vera V. Shaposhnikova, Tatiana N. Kost, Alla B. Chebotareva
Summary: The mechanism of charge carrier transport in the ITO/polymer/Cu structure using copoly(arylene ether ketone) films is studied. The effects of polymer film thickness on the potential barrier, charge carrier concentration, and mobility are investigated. The study of this system is important due to its potential application in solar cells. Various characterizations and models are used to evaluate the parameters of the charge carriers and barrier height. The supramolecular structure and surface charge field of the polymer films are also discussed.
Article
Chemistry, Multidisciplinary
Xin-Yi Wang, Zi-Di Yu, Yang Lu, Ze-Fan Yao, Yang-Yang Zhou, Chen-Kai Pan, Yi Liu, Zi-Yuan Wang, Yi-Fan Ding, Jie-Yu Wang, Jian Pei
Summary: The density of states (DOS) distribution of conjugated polymers was engineered by tailoring the solvent used for film preparation, leading to enhanced electrical performances.
ADVANCED MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Yang Lu, Jie-Yu Wang, Jian Pei
Summary: Molecular doping is a central proposition in organic electronics, involving intermolecular charge transfer between organic conjugated materials and molecular dopants. While there is a focus on improving p-doping efficiency and electrical conductivity, the development of n-type molecular doping lags behind. Efficient p- and n-type molecular doping are both essential for organic electronic devices, emphasizing the need to achieve efficient n-doping in conjugated polymers.
ACCOUNTS OF CHEMICAL RESEARCH
(2021)
Article
Nanoscience & Nanotechnology
Weijie Zhang, Qi Peng, Hai Yang, Zhengjun Fang, Jiyong Deng, Guipeng Yu, Yunfeng Liao, Shuzhen Liao, Qingquan Liu
Summary: The study presents a simple structural expansion strategy to facilitate charge transfer in conjugated microporous polymers, enhancing the efficiency of photogenerated carrier transfer and enabling high photocatalytic efficiency. This approach opens up new prospects for further optimization and rational design of photoactive polymers for efficient charge-transfer-mediated reactions.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Yihan Nie, Chengkai Li, Haifei Zhan, Liangzhi Kou, Yuantong Gu
Summary: This study investigates the effects of chain scission and water erosion on the mechanical properties of degraded PCL through molecular dynamics simulation, revealing the influence of nonaffine squared displacements on mechanical performance. In both chain scission and water erosion models, the modulus of PCL is affected by short polymer chains and graphene network, demonstrating the importance of diffusion control in tuning the mechanical properties of degradable implants.
Article
Polymer Science
Scott P. O. Danielsen, Colin R. Bridges, Rachel A. Segalman
Summary: The chain conformations of conjugated polymers, which are important for their optoelectronic properties, have been studied using small-angle neutron scattering. It was found that the persistence lengths of the polymers depend on their molecular structures, particularly the size and branching of pendant side chains. The measured persistence lengths were in agreement with those calculated using density functional theory. Moreover, longer persistence lengths were shown to be correlated with higher charge-carrier mobility, emphasizing the importance of rational molecular design for obtaining conjugated polymers with advantageous optoelectronic properties.
Article
Chemistry, Physical
Oleg Merkulov, Ruslan R. Samigullin, Alexey A. Markov, Mikhail Patrakeev
Summary: The study demonstrated that introducing a cation deficiency of 0.01 into the A-sublattice of La0.5-xSr0.5FeO3-delta can significantly enhance both the oxygen ion and electron conductivity, and improve the sinterability of ceramics.
Article
Physics, Applied
Jiu-Xun Sun, Hong-Chun Yang, Yang Li, Hai-Juan Cui
Summary: Although the accurate solution of the drift-diffusion model has been a challenge in semiconductor physics, this study presents a new approach based on Fermi-Dirac statistics and a general mobility model. The results demonstrate noticeable differences between the accurate solution and other existing solutions, such as the Scharfetter-Gummel scheme and the Mott-Gurney equation.
PHYSICAL REVIEW APPLIED
(2023)
Article
Chemistry, Physical
Marcelo L. Pereira Junior, Geraldo M. e Silva, Luiz A. Ribeiro Junior
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Multidisciplinary Sciences
Leonardo Evaristo de Sousa, Demetrio Antonio da Silva Filho, Piotr de Silva, Luciano Ribeiro, Pedro Henrique de Oliveira Neto
ADVANCED THEORY AND SIMULATIONS
(2020)
Article
Multidisciplinary Sciences
Marcelo Lopes Pereira Junior, Pedro Henrique de Oliveira Neto, Demetrio Antonio da Silva Filho, Leonardo Evaristo de Sousa, Geraldo Magela e Silva, Luiz Antonio Ribeiro Junior
Summary: Graphene nanoribbons are promising quasi-one-dimensional materials with various technological applications. Methods have been developed to control the topology of GNRs, resulting in connected nanoribbons composed of two distinct armchair GNR families. Using an extended version of the Su-Schrieffer-Heeger model, researchers studied the morphological and electronic properties of these novel GNRs and found that charge injection leads to the formation of polarons that localize strictly in the 9-AGNRs segments of the system, affecting the system's topology and charge transport mechanism.
SCIENTIFIC REPORTS
(2021)
Article
Materials Science, Multidisciplinary
Wiliam F. da Cunha, Marcelo L. Pereira Junior, William F. Giozza, Rafael T. de Sousa Junior, Luiz A. Ribeiro Junior, Geraldo M. e Silva
Summary: This study used a numerical approach to reveal the charge transport mechanism in porous graphene nanoribbons, finding that the transport is mediated by polarons. The porosity of PG allows for the preservation of its semiconducting character. The polarons in PG move within the optical regime with lower velocities compared to conventional graphene nanoribbons.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Leonardo Evaristo de Sousa, Larissa dos Santos Born, Pedro Henrique de Oliveira Neto, Piotr de Silva
Summary: Hyperfluorescent organic light-emitting diodes use two kinds of dopants to improve device efficiency. The triplet-to-singlet energy transfer mechanism is found to be the main factor driving the increase in the quantum efficiency of hyperfluorescent devices in certain cases.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Multidisciplinary Sciences
Tiago de Sousa Araujo Cassiano, Pedro Henrique de Oliveira Neto, Geraldo Magela E. Silva
Summary: This study reveals that modeling the dynamical processes of quasiparticles in low dimensional pi-conjugated systems is challenging due to electron-phonon coupling, leading to linear potential energy terms in the lattice Lagrangian that resemble a local gravitational field. The presence of quasiparticles deforms this field in a manner similar to a low-dimension solution of general relativity. Using analytical expressions for effective pi-fields, correct band structure and time evolution of quasiparticle properties are obtained.
SCIENTIFIC REPORTS
(2022)
Article
Materials Science, Multidisciplinary
Tiago de Sousa Araujo Cassiano, Leonardo Evaristo de Sousa, Luiz Antonio Ribeiro Junior, Geraldo Magela e Silva, Pedro Henrique de Oliveira Neto
Summary: Previous reports indicate the high intrinsic charge mobility of cove-type graphene nanoribbons (CGNR). In this study, the charge transport in 4-CGNR was simulated, considering the lattice collective behavior. The simulation revealed the presence of two quasiparticles: polaron and bipolaron. The model derived mobilities for polarons and bipolarons reached up to 18,000 cm(2)/Vs and 1500 cm(2)/Vs, respectively. These carriers exhibited high efficiency and low effective mass, making CGNR a potential base material for future optoelectronic devices.
Article
Chemistry, Physical
Tiago de Sousa Araujo Cassiano, Leonardo Evaristo de Sousa, Ricardo Gargano, Pedro Henrique de Oliveira Neto
Summary: This study calculated the reorganization energies of 15 molecules relevant to photosynthesis using a reliable DFT-based approach. The results showed that tuning the functional's long-range parameter decreased the reorganization energy, but the vibrational effects of the molecules produced distributions of the reorganization energy, affecting charge transfer rates by up to one order of magnitude.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Multidisciplinary Sciences
Tiago de Sousa Araujo Cassiano, Luiz Antonio Ribeiro Junior, Geraldo Magela e Silva, Pedro Henrique de Oliveira Neto
Summary: Graphene nanoribbons (GNRs) have excellent properties and potential semiconducting behavior. Synthesis routes have been developed, and the rise of heterojunction (HJ) engineering allows blending different GNRs. This study explores the consequences of forming a cove-type GNR (CGNR) HJ by assembling specimens with different zig-zag/armchair ratios.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Physics, Multidisciplinary
Tiago de Sousa Araujo Cassiano, Geraldo Magela e Silva, Pedro Henrique de Oliveira Neto
Summary: Stacking graphene nanoribbons (GNRs) is a natural way to obtain semiconductors with exotic quantum phenomena. A recent report shows that interlayer coupling has a significant influence on phonon modes during charge transport. Therefore, a reliable physical description of charged carriers must consider the coupling between electronic and lattice phenomena.
Article
Chemistry, Physical
Tiago de Sousa Araujo Cassiano, Pedro Henrique de Oliveira Neto, Geraldo Magela Silva
Summary: This paper proposes a simplified model to simulate charge transport in cove-type heterojunctions by considering nanoribbons as one-dimensional polymers. The results indicate that the electron-phonon constant and sites' masses can vary depending on the nanoribbon structure. This approach provides a clearer picture to investigate the effects of junction formation on charge transport.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Marcelo Lopes Pereira Junior, Taina de Sousa Oliveira, Fabio Ferreira Monteiro, Wiliam Ferreira da Cunha, Pedro Henrique de Oliveira Neto, Luiz Antonio Ribeiro Junior
Summary: Research finds that the torsional fracture patterns of carbon nanotube bundles are diameter-dependent and can be influenced by tube chirality. Larger tube diameters result in higher plasticity of the bundle sample under torsional loading. Armchair-based bundles have higher accumulated energies and higher critical angles for bundle fracture compared to bundles composed of zigzag or chiral nanotubes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Leonardo Evaristo de Sousa, Laura Simonassi Raso de Paiva, Demetrio Antonio da Silva Filho, Gjergji Sini, Pedro Henrique de Oliveira Neto
Summary: This study investigates the effects of conjugation length on exciton diffusion length through electronic structure calculations and an exciton diffusion model. Results show that longer conjugation lengths are generally associated with longer exciton diffusion lengths, although they are also linked to shorter exciton lifetimes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Fluids & Plasmas
Leonardo Evaristo de Sousa, Pedro Henrique de Oliveira Neto, Demetrio Antonio da Silva Filho