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Chinese Chemical Letters 2024年第4期35卷 447-451页

作者： Tingting Huang Zhuanlong Ding Hao Liu Ping-An Chen Longfeng Zhao Yuanyuan Hu Yifan Yao Kun Yang Zebing Zeng Key Laboratory of Chemo/Biosensing and Chemometrics College of Chemistry and Chemical EngineeringHunan UniversityChangsha 410082China Shenzhen Research Institute of Hunan University Shenzhen 518000China Key Laboratory for Micro/Nano optoelectronic Devices of Ministry of Education and Hunan Provincial Key Laboratory of Low-Dimensional Structural Physics and Devices School of Physics and Electronics Hunan UniversityChangsha 410082China

While heteroatom doping serves as a powerful strategy for devising novel polycyclic aromatic hydrocarbons(PAHs), the further fine-tuning of optoelectronic properties via the precisely altering of doping patterns remains a challenge. Herein, by changing the doping positions of heteroatoms in a diindenopyrene skeleton, we report two isomeric boron, sulfur-embedded PAHs, named Anti-B_(2)S_(2) and Syn-B_(2)S_(2), as electron transporting semiconductors. Detailed structure-property relationship studies revealed that the varied heteroatom positions not only change their physicochemical properties, but also largely affect their solid-state packing modes and Lewis base-triggered photophysical responses. With their low-lying frontier molecular orbital levels, n-type characteristics with electron mobilities up to 1.5 × 10^(-3)cm^(2)V^(-1)s^(-1)were achieved in solution-processed organic field-effect transistors. Our work revealed the critical role of controlling heteroatom doping patterns for designing advanced PAHs.

关键词： Polycyclic aromatic hydrocarbon optoelectronic properties Heteroatom doping n-Type organic semiconductors Structure–property relationship

Investigation of optoelectronic properties of pure and Co substituted α-Al_2O_3 by Hubbard and modified Becke–Johnson exchange potentials

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Chinese Physics B 2015年第9期24卷 430-435页

作者： H.A.Rahnamaye Aliabad Department of Physics Hakim Sabzevari University

Advanced GGA ＋ U（Hubbard） and modified Becke–Johnson（mBJ） techniques are used for the calculation of the structural, electronic, and optical parameters of α-Al2-x CoxO3（x = 0.0, 0.167） compounds. The direct band gaps calculated by GGA and m BJ for pure alumina are 6.3 eV and 8.5 eV, respectively. The m BJ approximation provides results very close to the experimental one（8.7 eV）. The substitution of Al with Co reduces the band gap of alumina. The wide and direct band gap of the doped alumina predicts that it can efficiently be used in optoelectronic devices. The optical properties of the compounds like dielectric functions and energy loss function are also calculated. The rhombohedral structure of theα-Al2-x CoxO3（x = 0.0, 0.167） compounds reveal the birefringence properties.

关键词： density functional theory Hubbard U modified Becke–Johnson exchange potential optoelectronic properties

Organic semiconductor nanostructures:optoelectronic properties,modification strategies,and photocatalytic applications

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Journal of Materials Science & Technology 2022年第18期113卷 175-198页

作者： Jiaqi Dong Chuxuan Yan Yingzhi Chen Wenjie Zhou Yu Peng Yue Zhang Lu-Ning Wang Zheng-Hong Huang School of Materials Science and Engineering University of Science and Technology BeijingBeijing100083China Shunde Graduate School of University of Science and Technology Beijing Foshan528399China Key Laboratory of Advanced Materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing100084China

Organic semiconductors(OSCs)possess diverse chemical structures and tailored optoelectronic properties via simple chemical modifications,so increasing use of them are found in efficient visible-light ***,the weak chemical bonds and the poor charge behavior(e.g.,low concentration of free charge carriers,low carrier mobility)intrinsic in them,always incur quite limited stability and ***,the assembly of them into refined nanostructures or nanocomposites is usually proposed to enhance their optoelectronic properties,as well as the photocatalytic efficiency and ***-dimensional(0D)nanoparticles are low in size and hence high specific surface area(SSA);One-dimensional(1D)nanostructures are usually arranged in an orderly long range thus leading to low surface defect density and increased carrier mobility;Two-dimensional(2D)nanostructures are particularly capa-ble of enhancing the photogenerated charge utilization because of their large reaction sites and shortened charge transport ***,the building of heterogeneous interfaces in the nanocomposites can effectively facilitate the special charge *** these highlight the importance of organic nanos-tructures in improving the photocatalytic activity and ***,organic semiconductor nanostructures(OSNs)have been increasingly used in the photocatalytic water splitting into H_(2) and O_(2),CO_(2) reduction,pollutant decomposition,disinfection,*** this review,we first examine the important optoelectronic properties of OSNs that govern the photocatalytic processes;we then analyze different classes of OSNs and their mechanistic pathways,with an emphasis on the structure-property relationships;we also introduced various photocatalytic applications of OSNs;we lastly propose the challenges and future outlook in real use.

关键词： Organic semiconductors Nanostructures optoelectronic properties Photocatalysis

Structural and optoelectronic properties of sprayed Sb:SnO_2 thin films:Effects of substrate temperature and nozzle-to-substrate distance

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Journal of Semiconductors 2011年第10期32卷 1-9页

作者： A.R.Babar S.S.Shinde A.V.Moholkar C.H.Bhosale K.Y.Rajpure Electrochemical Materials Laboratory Department of PhysicsShivaji University

The influence of substrate temperature and nozzle-to-substrate distance（NSD） on the structural,morphological, optical and electrical properties of Sb：SnO_2 thin films prepared by chemical spray pyrolysis has been *** structural,morphological,optical and electrical properties were characterized by using XRD,SEM, UV-visible spectrophotometry and Hall effect measurement *** was seen that the films are polycrystalline, having a tetragonal crystal structure with strong orientation along the（200） *** pyramidal crystallites formed due to coalescence were observed from SEM *** values of highest conductivity,optical transmittance and figure of merit of about 1449（Ω·cm）^（-1）,70%and 5.2×10^（-3）□/Ω,respectively,were observed for a typical film deposited using optimal conditions（substrate temperature = 500℃and NSD = 30 cm）.

关键词： substrate temperature NSD structural optoelectronic properties

Pressure-induced enhancement of optoelectronic properties in PtS2

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Chinese Physics B 2018年第6期27卷 345-349页

作者： Yi-Fang Yuan Zhi-Tao Zhang Wei-Ke Wang Yong-Hui Zhou Xu-Liang Chen Chao An Ran-Ran Zhang Ying Zhou Chuan-Chuan Gu Liang Li Xin-Jian Li Zhao-Rong Yang Department of Physics and Laboratory of Material Physics Zhengzhou UniversityZhengzhou 450052China Anhui Provincial Key Laboratory of Condensed Matter Physics at Extreme Conditions High Magnetic Field LaboratoryChinese Academy of SciencesHefei 230031China Synergetic Innovation Center for Quantum Effects and Application Key Laboratory of Low-dimensional Quantum Structures and Quantum Control of Ministry of EducationCollege of Physics and Information ScienceHunan Normal UniversityChangsha 410081China State Key Laboratory of Material Processing and Die and Mould Technology School of Materials Science and EngineeringHuazhong University of Science and Technology(HUST)Wuhan 430074China Institute of Physical Science and Information Technology Anhui UniversityHefei 230601China

PtS2, which is one of the group-10 transition metal dichalcogenides, attracts increasing attention due to its extraordinary properties under external modulations as predicted by theory, such as tunable bandgap and indirect-to-direct gap transition under strain; however, these properties have not been verified experimentally. Here we report the first experimental exploration of its optoelectronic properties under external pressure. We find that the photocurrent is weakly pressuredependent below 3 GPa but increases significantly in the pressure range of 3 GPa–4 GPa, with a maximum ～ 6 times higher than that at ambient pressure. X-ray diffraction data shows that no structural phase transition can be observed up to26.8 GPa, which indicates a stable lattice structure of PtS2 under high pressure. This is further supported by our Raman measurements with an observation of linear blue-shifts of the two Raman-active modes to 6.4 GPa. The pressure-enhanced photocurrent is related to the indirect-to-direct/quasi-direct bandgap transition under pressure, resembling the gap behavior under compression strain as predicted theoretically.

关键词： high pressure optoelectronic properties transition metal disulfide

Effect of End-capping Functional Groups on the optoelectronic properties of Oligothiophene Derivatives

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Chinese Journal of Chemistry 2012年第10期30卷 2401-2410页

作者：左振宇孙宏建李晓燕 School of Chemistry and Chemical Engineering Shandong UniversityJinanShandong 250100China

Five novel oligothiophene derivatives end-capped by different functional groups （R=ethoxyl （EtOP3T）, me- thylsulfanyl （MSP3T）, acetyl （AcP3T）, methylsulfonyl （MSO2P3T） and biphenyl （BP3T） groups） were synthe- sized. They were characterized by nuclear magnetic resonance （IH NMR）, mass spectrometry （MS） and Fourier transform Infra-red spectra （IR）. The relationship between end-capping functional groups and optoelectronic prop- erties of them was investigated. It was found that the compound with sulfonyl group in the molecular structure （MSOeP3T） shows the highest oxidation stability （also supported by theoretical calculations） and best thermal sta- bility among the five compounds. The results of scanning electron microscope （SEM） interpret that MSOzP3T dis- plays excellent ability of self-film forming. This reveals that it could be a potential candidate for thin film material. The liquid crystal property of MSO2P3T was characterized by polarized optical microscopy analysis （POM） and X-ray diffraction （XRD）. The results of this paper provide useful information for the design of tailored oligothio- phene derivatives for devices.

关键词： oligothiophene optoelectronic properties liquid crystal

Theoretical Study on the Structural and optoelectronic properties of the Linear Perfluorooctane Sulfonate (PFOS)

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Chinese Journal of Structural Chemistry 2013年第9期32卷 1348-1356页

作者：鲍玉峰刘子忠刘东升葛湘巍 Chemistry and Environment Science College Inner Mongolia Key Laboratory of Green Catalysis Computer and Information Engineering College Inner Mongolia Normal University

The perfluoroalkyl substances（PFS） have attracted considerable attention in recent years as a persistent global pollutant to be able to bioaccumulate in higher *** this paper,theoretical analysis on electronic structures,optoelectronic properties and absorption spectra properties of the perflurooctane sulfonate（PFOS） in gas phase have been investigated by using the DFT/TD-DFT *** geometric structures,electrostatic potentials,energy gaps,ionization potentials,electron affinities,frontier molecular orbital,excitation energies and absorption spectra for the ground state of PFOS were *** result indicates that the ability of accepting electron of neutral PFOS is larger than that of anionic PFOS,while the electron excited by UV irradiation from HOMO to LUMO in the anionic PFOS is easier than that in the neutral PFOS.

关键词： density functional theory(DFT) PFOS optoelectronic properties

Effect of metal centres and substituents on the structure and optoelectronic properties of diarylethene compounds:A theoretical study

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Science China Chemistry 2013年第1期56卷 137-147页

作者： LIU ShuJuan YANG ChengJiang XU WenJuan HUANG YanQin YE ShangHui ZHAO Qiang LIU XiangMei HUANG Wei Key Laboratory for Organic Electronics & Information Displays (KLOEID) and Institute of Advanced Materials (IAM) Nanjing University of Posts & Telecommunications (NUPT) State Key Laboratory of Coordination Chemistry Nanjing University

Diarylethene derivatives are a class of fascinating photochromic materials because of their open and closed isomers with different absorption spectra and many other *** reveal the detailed structure and optoelectronic properties as well as the effect of metal centres and substituents on them,a systematic study on a series of diarylethene derivatives and their Re(I),Pt(II),and Ir(III) complexes was performed via theoretical *** optimized geometries,electronic properties,frontier molecular orbitals,ionization potentials,electron affinities,reorganization energies,and absorption spectra for both of their open-and closed-isomers have been calculated and ***-coordination and substituents exhibit great influence on the photophysical,charge-injection and-transporting *** addition,the binding of F-with the boron atom of dimesitylboryl group through Lewis acid/base interactions also induces great changes of structural,photophysical and electronic properties for these diarylethene derivatives,and consequently the compound with the substituent of dimesitylboryl group can be used as selective near-infrared phosphorescent F-probe.

关键词： complexes density functional theory diarylethene phosphorescence optoelectronic properties

Structural and optoelectronic properties of AZO thin films prepared by RF magnetron sputtering at room temperature

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Transactions of Nonferrous Metals Society of China 2016年第6期26卷 1655-1662页

作者：孙宜华王海林陈剑方亮王磊三峡大学材料与化工学院宜昌443002 桂林理工大学广西新能源与建筑节能重点实验室桂林541004

Al-doped ZnO thin films were prepared on glass substrate using an ultra-high density target by RF magnetron sputtering at room temperature. The microstructure, surface morphology, optical and electrical properties of AZO thin films were investigated by X-ray diffractometer, scanning electron microscope, UV-visible spectrophotometer, four-point probe method, and Hall-effect measurement system. The results showed that all the films obtained were polycrystalline with a hexagonal structure and average optical transmittance of AZO thin films was over 85 % at different sputtering powers. The sputtering power had a great effect on optoelectronic properties of the AZO thin films, especially on the resistivity. The lowest resistivity of 4.5×10^-4 Ω·cm combined with the transmittance of 87.1% was obtained at sputtering power of 200 W. The optical band gap varied between 3.48 and 3.68 eV.

关键词： AZO thin film microstructure optoelectronic properties RF magnetron sputtering

Comparative Performance Analysis of MAPbI₃ and FAPbI₃ Perovskites: Study of optoelectronic properties and Stability

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Modeling and Numerical Simulation of Material Science 2023年第4期13卷 51-67页

作者： Idrissa Diomandé Amal Bouich Aka Aka Hyacinthe Bernabe Mari Soucasse Aka Boko Institut de Disseny i Fabricació Universitat Politècnica de València Valence Spain Laboratoire des Sciences Fondamentales et Appliquées (SFA) Université Nangui Abrogoua (UNA) Abidjan C&#244te d’Ivoire

The exploitation of fossil resources to meet humanity’s energy needs is the root cause of the climate warming phenomenon facing the planet. In this context, non-carbon-based energies, such as photovoltaic energy, are identified as crucial solutions. Organic perovskites MAPbI3 and FAPbI3, characterized by their abundance, low cost, and ease of synthesis, are emerging as candidates for study to enhance their competitiveness. It is within this framework that this article presents a comparative analysis of the performances of MAPbI3 and FAPbI3 perovskites in the context of photovoltaic devices. The analysis focuses on the optoelectronic characteristics and stability of these high-potential materials. The optical properties of perovskites are rigorously evaluated, including band gaps, photoluminescence, and light absorption, using UV-Vis spectroscopy and photoluminescence techniques. The crystal structure is characterized by X-ray diffraction, while film morphology is examined through scanning electron microscopy. The results reveal significant variations between the two types of perovskites, directly impacting the performance of resulting solar devices. Simultaneously, the stability of perovskites is subjected to a thorough study, exposing the materials to various environmental conditions, highlighting key determinants of their durability. Films of MAPbI3 and FAPbI3 demonstrate distinct differences in terms of topography, optical performance, and stability. Research has unveiled that planar perovskite solar cells based on FAPbI3 offer higher photoelectric conversion efficiency, surpassing their MAPbI3-based counterparts in terms of performance. These advancements aim to overcome stability constraints and enhance the long-term durability of perovskites, ultimately aiming for practical application of these materials. This comprehensive comparative analysis provides an enlightened under

关键词： Perovskites FAPbI3 MAPbI3 optoelectronic properties Performance