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Strain-induced band gap engineering in layered TiS3

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Nano Research 2018年第1期11卷 225-232页

作者： Robert Biele Eduardo Flores Jose Ramon Ares Carlos Sanchez Isabel J. Ferrer Gabino Rubio-Bollinger Andres Castellanos-Gomezs Roberto D'Agosta Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (EFSF) Universidad del Pals Vasco 20018 San Sebastidn Spain Materials of Interest in Renewable Energies Group (MIRE Group) Dpto. de Fisica de Materiales Universidad Aut6noma de Madrid 28049 Madrid Spain Instituto de Ciencia de Materiales "Nicolds Cabrera" Campus de Cantoblanco 28049 Madrid Spain Dpto. de Ffsica de la Materia Condensada Condensed Matter Physics Center (IFIMAC) Universidad Aut6noma de Madrid Campus de Cantoblanco 28049 Madrid Spain Instituto de Ciencia de los Materiales de Madrid (ICMM-CSIC) Cantoblanco 28049 Madrid Spain IKERBASQUE Basque Foundation for Science 48013 Bilbao Spain

By combining ab initio calculations and experiments, we demonstrate how the band gap of the transition metal trichalcogenide TiS3 can be modified by inducing tensile or compressive strain. In addition, using our calculations, we predicted that the material would exhibit a transition from a direct to an indirect band gap upon application of a compressive strain in the direction of easy electrical transport. The ability to control the band gap and its nature could have a significant impact on the use of TiS3 for optical applications. We go on to verify our prediction via optical absorption experiments that demonstrate a band gap increase of up to 9% （from 0.99 to 1.08 eV） upon application of tensile stress along the easy transport direction.

关键词： band gap engineering titanium trisulfide 2-D materials strain

Computational analysis of apatite-type compounds for band gap engineering: DFT calculations and structure prediction using tetrahedral substitution

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Rare Metals 2021年第12期40卷 3694-3700页

作者： Hai-Kun Liu Li-Bing Liao Yuan-Yuan Zhang Sergey MAksenov Ning Liu Qing-Feng Guo Dina V.Deyneko Tian-Yi Wang Le-Fu Mei Cheng-Hua Sun Science and Technology Innovation Institute Dongguan University of TechnologyDongguan 523808China School of Chemical engineering and Energy Technology Dongguan University of TechnologyDongguan 523808China Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes National Laboratory of Mineral MaterialsSchool of Materials Sciences and TechnologyChina University of GeosciencesBeijing 100083China School of Materials Sciences and Technology Dongguan University of TechnologyDongguan 523808China

Mineral apatite compounds have attracted significant interest due to their chemical stability and adjustable hexagonal structure,which makes them suitable as new photovoltaic functional *** band gap of natural apatite is ~5.45 eV,and such a large value limits their applications in the field of catalysis and energy *** this research,we designed a method to narrow the band gap via the tetrahedral substitution effect in apatite-based *** density functional theory(DFT) and experimental investigation of the electronic and optical properties revealed that the continuous incorporation of [MO_(4)]^(4-) tetrahedrons(M=Si,Ge,Sn,and Mn) into the crystal lattice can significantly reduce the band *** particular,this phenomenon was observed when the[MnO_(4)]^(4-) tetrahedron replaces the [PO_(4)]^(4-) tetrahedron because of the formation of a Mn 3 d-derived conduction band minimum(CBM) and interacts with other elements,leading to band broadening and obvious reduction of the band *** approach allowed us to propose a novel scheme in the band gap engineering of apatite-based compounds toward an entire spectral range modification.

关键词： Apatite Density functional theory(DFT) band gap engineering Structure prediction Tetrahedral substitution

Luminescence tuning of Ce^3+,Pr^3+activated(Y,Gd)AGG system by band gap engineering and energy transfer

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Journal of Rare Earths 2020年第5期38卷 514-522页

作者： Yiyi Ou Weijie Zhou Fengkai Ma Chunmeng Liu Rongfu Zhou Fang Su Yan Huang Pieter Dorenbos Hongbin Liang MOE Key Laboratory of Bioinorganic and Synthetic Chemistry KLGHEI of Environment and Energy ChemistrySchool of ChemistrySun Yat-sen UniversityGuangzhou 510275China Beijing Synchrotron Radiation Facility Institute of High Energy PhysicsChinese Academy of Sciences.Beijing 100039China Faculty of Applied Sciences Delft University of TechnologyMekelweg 152629 JBDelftthe Netherlands

Tuning of phosphor luminescence properties,including the emission energy/intensity and thermal stability,is an important way to develop superior luminescent materials for diverse *** this work,we discuss the effect of band gap engineering and energy transfer on the luminescence properties of Ce^3+or Pr^3+doped(Y,Gd)AGG systems,and analyze the underlying reasons for their different *** using VUV-UV excitation spectra and constructing VRBE schemes,the changes of host band structure,5 d excited level energies and emission thermal stability of Ce^3+and Pr^3+with the incorporation of Gd^3+ions were *** addition,the energy transfer dynamics was also investigated in terms of the luminescence decay *** work demonstrates a way to tune phosphor luminescence properties by combining band gap engineering and energy transfer tailoring and provides an inspiring discussion on the different results of Ce^3+doping on the Ce^3+and Pr^3+emissions.

关键词： Garnet Scintillation band gap engineering Energy transfer Rare earths

Improved photovoltaic effects in Mn-doped BiFeO3 ferroelectric thin films through band gap engineering

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Chinese Physics B 2017年第6期26卷 401-405页

作者：阎堂柳陈斌刘钢牛瑞鹏尚杰高双薛武红金晶杨九如李润伟 School of Materials Science and engineering Shanghai University Key Laboratory of Magnetic Materials and Devices Ningbo Institute of Materials Technology and EngineeringChinese Academy of Sciences Zhejiang Provincial Key Laboratory of Magnetic Materials and Application Technology Ningbo Institute of Materials Technology and EngineeringChinese Academy of Sciences Electrical engineering College Heilongjiang University

As a low-bandgap ferroelectric material, BiFeO3 has gained wide attention for the potential photovoltaic applications,since its photovoltaic effect in visible light range was reported in 2009. In the present work, Bi（Fe, Mn）O3thin films are fabricated by pulsed laser deposition method, and the effects of Mn doping on the microstructure, optical, leakage,ferroelectric and photovoltaic characteristics of Bi（Fe, Mn）O3 thin films are systematically investigated. The x-ray diffraction data indicate that Bi（Fe, Mn）O3 thin films each have a rhombohedrally distorted perovskite structure. From the light absorption results, it follows that the band gap of Bi（Fe, Mn）O3 thin films can be tuned by doping different amounts of Mn content. More importantly, photovoltaic measurement demonstrates that the short-circuit photocurrent density and the open-circuit voltage can both be remarkably improved through doping an appropriate amount of Mn content, leading to the fascinating fact that the maximum power output of ITO/BiFe（0.7）Mn（0.3）O3/Nb-STO capacitor is about 175 times higher than that of ITO/BiFeO3/Nb-STO capacitor. The improvement of photovoltaic response in Bi（Fe, Mn）O3 thin film can be reasonably explained as being due to absorbing more visible light through bandgap engineering and maintaining the ferroelectric property at the same time.

关键词： band gap engineering BiFeO3 Mn doping ferroelectric photovoltaic effect

Two-dimensional Organic Metal Chalcogenides

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Chinese Journal of Structural Chemistry 2020年第12期39卷 2131-2138,2055页

作者： FU Zhi-Hua XU Gang State Key Laboratory of Stmctural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China

Inorganic two-dimensional(2 D)materials have attracted tremendous interests *** functionalization of 2 D materials can achieve additional functions and properties,but usually suffers from less modification ratio,poor controllability,defects and so on.2 D organic metal chalcogenide(OMC)materials with periodically arranged organic functional group between the inorganic analogues layers offer opportunities to develop adjustable electrical properties and extended *** this mini-review,we will provide an overview of the composition and preparation,band gap engineering,and conductivity modulation of the serial OMC materials and illustrate the application investigation such as biomimetic catalysis,photodetecting and chemiresistive gas sensing.

关键词： two-dimensional materials organic metal chalcogenide materials functional motif preparation band gap engineering application

Doping-induced metal–N active sites and bandgap engineering in graphitic carbon nitride for enhancing photocatalytic H_(2 )evolution performance

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Chinese Journal of Catalysis 2022年第2期43卷 421-432页

作者： Xiaohui Yu Haiwei Su Jianping Zou Qinqin Liu Lele Wang Hua Tang engineering Institute of Advanced Manufacturing and Modern Equipment Technology Jiangsu UniversityZhenjiang 212013JiangsuChina Key Laboratory of Jiangxi Province for Persistent Pollutants Control and Resources Recycle Nanchang Hangkong UniversityNanchang 330063JiangxiChina School of Materials Science and engineering Jiangsu UniversityZhenjiang 212013JiangsuChina School of Environmental Science and engineering Qingdao UniversityQingdao 266071ShandongChina

Durable and inexpensive graphitic carbon nitride(g-C_(3)N_(4))demonstrates great potential for achieving efficient photocatalytic hydrogen evolution reduction(HER).To further improve its activity,g-C_(3)N_(4)was subjected to atomic-level structural engineering by doping with transition metals(M=Fe,Co,or Ni),which simultaneously induced the formation of metal-N active sites in the g-C_(3)N_(4)framework and modulated the bandgap of g-C_(3)N_(4).Experiments and density functional theory calculations further verified that the as-formed metal-N bonds in M-doped g-C_(3)N_(4)acted as an"electron transfer bridge",where the migration of photo-generated electrons along the bridge enhanced the efficiency of separation of the photogenerated charges,and the optimized bandgap of g-C_(3)N_(4)afforded stronger reduction ability and wider light *** a result,doping with either Fe,Co,or Ni had a positive effect on the HER activity,where Co-doped g-C_(3)N_(4)exhibited the highest *** findings illustrate that this atomic-level structural engineering could efficiently improve the HER activity and inspire the design of powerful photocatalysts.

关键词： g-C_(3)N_(4) Photocatalytic H_(2)generation Metal-N active sites Transition metal doping band gap engineering

Novel wide band gap alloyed semiconductors,x（LiGaO2）1/2-（1-x）ZnO,and fabrication of their thin films

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中国科学:技术科学 2010年第4期 444-444页

作者： T.OMATA K.TANAKA A.TAZUKE K.NOSE S.OTSUKA-YAO-MATSUO Division of Materials and Manufacturing Science Graduate School of EngineeringOsaka University

Oxide semiconductor alloys of x(LiGaO2) 1/2-(1-x) ZnO were fabricated by the solid state reaction betweenβ-LiGaO2 and ZnO and rf-magnetron *** the solid state reaction,the wurtzite-type single phases were obtained in the composition range of x≤*** formation range of the alloys was wider than that of the(Mg1-xZnx) O system,because the β-LiGaO 2possesses a wurtzite-derived structure and approximately the same lattice constants with *** electrical resistivity and energy band gap of the 0.38(LiGaO2) 1/2-0.62ZnO alloyed ceramic were 0.45-cm and 3.7 eV,respectively,at room *** the alloying by sputtering,the films consisting of the wurtzite-type single phase were obtained over the entire composition range of x(LiGaO2) 1/2-(1-x) *** energy band gap was controllable in the range from 3.3 to 5.6 *** the as-deposited film fabricated using the 0.4(LiGaO2) 1/2-0.6ZnO alloyed ceramic target,the energy band gap was 3.74 eV,and the electrical resistivity,carrier density and the Hall mobility at room temperature were 3.6-cm,3.4×1017 cm-3and 5.6 cm 2 V-1s-1,respectively.

关键词： zinc oxide transparent conductor ultraviolet light band gap engineering oxide electronics