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Efficient predictions of formation energies and convex hulls from density functional tight binding calculations

Journal of materials science & Technology 2023年第10期141卷 236-244页

作者： Anshuman Kumar Zulfikhar A.Ali Bryan M.Wong Materials Science&Engineering Program University of California-RiversideRiverside92521CAUSA Department of Physics&Astronomy University of California-RiversideRiverside92521CAUSA Materials Science&Engineering Program Department of Chemical&Environmental EngineeringDepartment of Physics&Astronomyand Department of ChemistryUniversity of California-RiversideRiverside92521CAUSA

Defects in materials significantly alter their electronic and structural properties,which affect the per-formance of electronic devices,structural alloys,and functional ***,calculating all the possible defects in complex materials with conventional Density Functional Theory(DFT)can be compu-tationally *** enhance the efficiency of these calculations,we interfaced Density Functional Tight Binding(DFTB)with the Clusters Approach to Statistical Mechanics(CASM)software package for the first *** SiC and ZnO as representative examples,we show that DFTB gives accurate results and can be used as an efficient computational approach for calculating and pre-screening formation ener-gies/convex *** DFTB+CASM implementation allows for an efficient exploration(up to an order of magnitude faster than DFT)of formation energies and convex hulls,which researchers can use to probe other complex systems.

关键词： CASM DFTB DFT Formation energy Convex hull

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Anisotropic Mechanical Response of Nacre to Heat Treatment Under Indentation:Effect of Structural Orientation

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Journal of Bionic engineering 2024年第3期21卷 1453-1464页

作者： Simin Liang Yingying Li Hongmei Ji Xiaowu Li Department of Materials Physics and Chemistry School of Materials Science and EngineeringKey Laboratory for Anisotropy and Texture of MaterialsMinistry of EducationNortheastern UniversityShenyang110819China

It is generally considered that heat treatments have a negative impact on the mechanical properties of nacre due to thermal decomposition of the organic ***,the present work investigated the microindentation behavior on fresh and heat-treated nacres from two orthogonal directions,and the results demonstrate that both hardness value and damage tolerance can remain almost unchanged on the cross-section with the organic matrix degeneration,despite a significant deterioration on the platelet *** analyses suggest that the anisotropic response of indentation behavior to heat treatment in nacre is primarily caused by its structural ***,compared with a single layer of irregular interplatelet interfaces in cross-sectional specimens,the multiple layers of parallel interlamellar interfaces in in-plane specimens exhibit a much greater ability to impede indenter-triggered destruction,and heat treatments would reduce the in-plane hardness but nearly have no effect on the cross-sectional ***,the deeper embedding of platelets in cross-sectional specimens enhances their resistance to interface cracking caused by organic matrix degradation at high temperatures,leading to a reduced sensitivity to ***,the indentation behavior of nacre shows different tendencies in response to variations in the organic matrix state along normal and parallel directions.

关键词： Nacre Structural orientation Heat treatment Indentation behavior Organic matrix

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Complementary self-assembled monolayers enabling improved energy level alignment in inverted perovskite solar cells

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Journal of Energy Chemistry 2025年第5期104卷 136-145页

作者： Shantao Zhang Xiaofen Jiang Xue Wang Yan Gao Tian Ao Hou Xiaoqian Teng Haolin Wang Wenjing Chen Shuang Gao Xinyu Li Ziqi Hu Xiaojun Wu Zhengguo Xiao Tao Chen Yanwu Zhu Yalin Lu Xiaocheng Zeng Zonglong Zhu Shangfeng Yang Key Laboratory of Precision and Intelligent Chemistry Collaborative Innovation Center of Chemistry for Energy Materials (iChEM) Department of Materials Science and Engineering University of Science and Technology of China Department of Chemistry and Shenzhen Research Institute City University of Hong Kong Department of Physics CAS Key Laboratory of Strongly-Coupled Quantum Matter Physics University of Science and Technology of China Department of Materials Science and Engineering City University of Hong Kong

Self-assembled monolayers(SAMs) have been commonly employed as hole-selective layers(HSLs) in inverted(p-i-n) perovskite solar cells(PSCs), and typically only a single-component SAM is applied,which plays limited role in selective hole transport. Herein, we synthesize a novel SAM,(4-(3,11-dibro mo-7H-dibenzo[c,g]carbazol-7-yl)butyl)phosphonic acid(Br-4PADBC), and apply it as a complementary component to the commonly used [2-(3,6-dimeth oxy-9H-carbazol-9-yl)ethyl]phosphonic acid(MeO-2PACz) SAM, accomplishing boosted hole transport in inverted PSCs. A series of characterizations and theoretical calculations are employed to unravel the roles of each components within the binary SAM(bi-SAM). The involvements of the non-planar dibenzo[c,g]carbazole unit and electron-withdrawing Br atoms induce larger dipole moment of Br-4PADBC than MeO-2PACz, resulting in much deeper work function of ITO and consequently improved alignment with the valence band energy level of ***, the introduced Br atoms improve the quality of perovskite crystals and help passivate defects of perovskite. On the other hand, the existence of the conventional MeO-2PACz SAM ensures the considerable conductivity of the bi-SAM and thus efficient hole extraction from the perovskite layer. As a result,inverted PSC devices based on bi-SAM HSL deliver a decent power conversion efficiency(PCE) of 24.52%as well as dramatically improved thermal and operational stabilities.

关键词： Dibenzo[c,g]carbazole Dipole moment Hole-selective layer Perovskite solar cells Self-assembled monolayer

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Entropy-modulated and interlayer-doped transition metal layered oxides enable high-energy-density sodium-ion capacitors

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Nano Research 2024年第10期17卷 8785-8793页

作者： Tiansheng Wang Yadong Li Zhengyuan Chen Qingshan Liu Jian Lang Langyuan Wu Wendi Dong Zhengyu Ju Hongsen Li Xiaogang Zhang Guihua Yu College of Physics Qingdao UniversityQingdao 266071China Jiangsu Key Laboratory of Materials and Technologies for Energy Storage College of Materials Science and TechnologyNanjing University of Aeronautics and AstronauticsNanjing 210016China Materials Science and Engineering Program and Walker Department of Mechanical Engineering The University of Texas at AustinAustin 78712USA

In recent years,sodium-ion capacitors have attracted attention due to their cost-effectiveness,high power density and similar manufacturing process to lithium-ion ***,the utilization of oxide electrodes in traditional sodium-ion capacitors restricts their further advancement due to the inherent low operating voltage and electrolyte consumption based on their energy storage *** address these challenges,we incorporated Zn,Cu,Ti,and other elements into Na_(0.67)Ni_(0.33)Mn_(0.67)O_(2) to synthesize P2-type Na_(0.7)Ni_(0.28)Mn_(0.6)Zn_(0.05)Cu_(0.02)Ti_(0.05)O_(2) with a modulated entropy and pillaring *** the synergistic interplay between the interlayer pillar and the entropy modulation within the layers,the material exhibits exceptional toughness,effectively shielding it from detrimental phase transitions at elevated voltage *** a result,the material showcases outstanding kinetic properties and long-term cycling stability across the voltage *** integrating these materials with hierarchical porous carbon nanospheres to form a"rocking chair"sodium-ion capacitor,the hybrid full device delivers a high energy density(171 Wh·kg^(-1))and high power density(5245 W·kg^(-1)),as well as outstanding cycling stability(77% capacity retention after 3000 cycles).This work provides an effective material development route to realize simultaneously high energy and power for next-generation sodium-ion capacitors.

关键词： sodium-ion capacitors entropy modulation high power density long-term cycling layered oxide

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Ultra-broad temperature insensitive Pb(Zr,Ti)O_(3)-based ceramics with large piezoelectricity

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Journal of materials science & Technology 2024年第25期192卷 19-27页

作者： Wenbin Liu Fuping Zhang Ting Zheng Hongjiang Li Yi Ding Xiang Lv Zhipeng Gao Jiagang Wu Department of Materials Science Sichuan UniversityChengdu 610065China Institute of Fluid Physics China Academy of Engineering PhysicsMianyang 621900China

The rapid growth of new electromechanical applications has increased the demand for ferroelectric ce-ramics with excellent piezoelectric properties and a wide temperature operating ***,achiev-ing robust piezoelectricity and temperature stability simultaneously in lead zirconate titanate(Pb(Zr,Ti)O_(3))based piezoelectric ceramics poses a significant *** study proposes a new material system of 0.98Pb_(0.84)Ba_(0.16)(Zr_(2/3)Ti_(1/3))O_(3)-0.02Pb(Sb_(1/2)Nb_(1/2))O_(3)+x wt.%Sm_(2)O_(3)(PBZT-PSN-x Sm)to address this ***,the ceramics x=0.4 demonstrate excellent piezoelectric properties(includ-ing piezoelectric coefficient d33 of 610 pC/N and Curie temperature TC of 290℃)and favorable tem-perature stability(i.e.,d33 varies less than 10%within 25-200℃).The high piezoelectric properties arise from the optimized phase fraction between rhombohedral(R)and tetragonal(T)phases and the increased grain size,which enhance the lattice distortion and the domain switching under electric fields,*** superior temperature stability can be attributed to stable crystal structure and domain *** findings indicate that PBZT-PSN-x Sm ceramics hold great promise for practical utilization in high-temperature transducers and sensors.

关键词： Pb(Zr,Ti)O_(3)ceramics Piezoelectricity Temperature stability Sm_(2)O_(3)doping

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Surface-modified Ag@Ru-P25 for photocatalytic CO_(2) conversion with high selectivity over CH_(4) formation at the solid–gas interface

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Carbon Energy 2024年第1期6卷 182-196页

作者： Chaitanya B.Hiragond Sohag Biswas Niket SPowar Junho Lee Eunhee Gong Hwapyong Kim Hong Soo Kim Jin-Woo Jung Chang-Hee Cho Bryan M.Wong Su-Il In Department of Energy Science&Engineering Daegu Gyeongbuk Institute of Science and Technology(DGIST)DaeguRepublic of Korea Department of Chemical&Environmental Engineering Materials Science&Engineering ProgramDepartment of ChemistryDepartment of Physics&AstronomyUniversity of California-RiversideRiversideCaliforniaUSA Department of Physics and Chemistry Daegu Gyeongbuk Institute of Science and Technology(DGIST)DaeguRepublic of Korea NiceScience Corporation DaeguRepublic of Korea

Systematic optimization of the photocatalyst and investigation of the role of each component is important to maximizing catalytic activity and comprehending the photocatalytic conversion of CO_(2) reduction to solar fuels.A surface-modified Ag@Ru-P25 photocatalyst with H_(2)O_(2) treatment was designed in this study to convert CO_(2) and H_(2)O vapor into highly selective *** doping followed by Ag nanoparticles(NPs)cocatalyst deposition on P25(TiO_(2))enhances visible light absorption and charge separation,whereas H_(2)O_(2) treatment modifies the surface of the photocatalyst with hydroxyl(–OH)groups and promotes CO_(2) ***-resonance transmission electron microscopy,X-ray photoelectron spectroscopy,X-ray absorption near-edge structure,and extended X-ray absorption fine structure techniques were used to analyze the surface and chemical composition of the photocatalyst,while thermogravimetric analysis,CO_(2) adsorption isotherm,and temperature programmed desorption study were performed to examine the significance of H_(2)O_(2) treatment in increasing CO_(2) reduction *** optimized Ag1.0@Ru1.0-P25 photocatalyst performed excellent CO_(2) reduction activity into CO,CH4,and C2H6 with a~95%selectivity of CH4,where the activity was~135 times higher than that of pristine TiO_(2)(P25).For the first time,this work explored the effect of H_(2)O_(2) treatment on the photocatalyst that dramatically increases CO_(2) reduction activity.

关键词： gas-phase CO_(2) reduction H_(2)O_(2) treatment plasmonic nanoparticles solar fuel photocatalyst surface modification

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High-mobility spin-polarized two-dimensional electron gas at the interface of LaTiO_(3)/SrTiO_(3)(110)heterostructures

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Frontiers of physics 2024年第5期19卷 129-141页

作者： Zhao-Cai Wang Zheng-Nan Li Shuang-Shuang Li Weiyao Zhao Ren-Kui Zheng School of Physics and Materials Science Nanchang UniversityNanchang 330031China Department of Materials Science&Engineering Monash UniversityClayton VIC 3800Australia School of Physics and Materials Science Guangzhou UniversityGuangzhou 510006China

High-quality antiferromagnetic Mott insulator thin films of LaTiO_(3)(LTO)were epitaxially grown onto SrTiO_(3)(STO)(110)substrates using the pulsed laser *** LTO/STO heterostructures are not only highly conducting and ferromagnetic,but also show Kondo effect,Shubnikov‒de Haas(SdH)oscillations with a nonzero Berry phase ofπ,and lowfield hysteretic negative magnetoresistance(MR).Angle-dependent SdH oscillations and a calculation of the thickness of the interfacial conducting layer indicate the formation of a 4-nm high mobility two-dimensional electron gas(2DEG)layer at the ***,an amazingly large lowfield negative MR of∼61.8%is observed at 1.8 K and 200 Oe,which is approximately one to two orders of magnitude larger than those observed in other spin-polarized 2DEG oxide *** these results demonstrate that the 2DEG is spin-polarized and the 4-nm interfacial layer is ferromagnetic,which are attributed to the presence of magnetic Ti^(3+)ions due to interfacial oxygen vacancies and the diffusion of La^(3+)ions into the STO *** localized Ti^(3+)magnetic moments couple to high mobility itinerant electrons under magnetic fields,giving rise to the observed lowfield *** work demonstrates the great potential of antiferromagnetic titanate oxide interface for designing spin-polarized 2DEG and spintronic devices.

关键词： two-dimensional electron gas heterostructure spin polarization electronic transport interface

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Quantum spin systems: Toroidal classification and geometric duality

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Physical Review B 2024年第14期110卷 L140403页

作者： Vahid Azimi-Mousolou Anders Bergman Anna Delin Olle Eriksson Manuel Pereiro Danny Thonig Erik Sjöqvist Department of Applied Mathematics and Computer Science Faculty of Mathematics and Statistics Department of Physics and Astronomy Department of Applied Physics School of Engineering Sciences (SeRC) Wallenberg Initiative Materials Science for Sustainability (WISE) Wallenberg Initiative Materials Science WISE School of Science and Technology

We demonstrate a toroidal classification for quantum spin systems, revealing an intrinsic geometric duality within this structure. Through our classification and duality, we reveal that various bipartite quantum features in magnon systems can manifest equivalently in both bipartite ferromagnetic and antiferromagnetic materials, based upon the availability of relevant Hamiltonian parameters. Additionally, the results highlight the antiferromagnetic regime as an ultrafast dual counterpart to the ferromagnetic regime, both exhibiting identical capabilities for quantum spintronics and technological applications. Concrete illustrations are provided, demonstrating how splitting and squeezing types of two-mode magnon quantum correlations can be realized across ferro- and antiferromagnetic regimes.

关键词： Magnons Quantum correlations in quantum information Quantum information processing Quantum information theory Spintronics

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Switchable p-n-p conduction and thermoelectric properties of selenium-doped tellurium crystal

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Rare Metals 2024年第11期43卷 5975-5984页

作者： Stanley Abbey Hanhwi Jang Brakowaa Frimpong Van Quang Nguyen Sunglae Cho Yeon Sik Jung Min-Wook Oh Department of Materials Science and Engineering Hanbat National UniversityDaejeon 34158Korea Department of Materials Science and Engineering Korea Advance Institute of Science and TechnologyDaejeon 34141Korea Department of Physics and Energy Harvest-Storage Research Center University of UlsanUlsan 44610Korea

Switchable conductivity in elementary semiconducting materials has a high potential for the design of diodes,transistors and energy conversion ***,the ability to utilize their physical properties is dependent on doping within the carrier density transition ***-crystal tellurium has a high Seebeck coefficient and intrinsic p-n-p conduction at room temperature and therefore,is not suitable for thermoelectric *** demonstrate that the addition of iso valent Se lowers the Fermi level to achieve a stable p-type conductivity with a high band degeneracy near the valence *** observed shifts in the n-p transition temperature below the intrinsic conductivity at 470 K based on changes in stoichiometry and carrier concentration above 10^(17)cm^(-3).In addition,the high thermal conductivity is significantly reduced with the increase in Se alloying due to the mass and strain *** results in a moderately high zT of 0.4 at 673 K.

关键词： Thermoelectric Single crystal Tellurium Switchable conduction

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Enhanced photocatalytic performance of K-doped NaNbO3 correlated with structural defects, optical and polar properties

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Environmental science and Pollution Research 2025年第14期32卷 9030-9049页

作者： Nain, Rajbala Dwivedi, Rakesh Kumar Department of Physics and Materials Science and Engineering Jaypee Institute of Information Technology Noida201309 India

The swift pace of industrialization in the modern world has intensified the global energy crisis while exacerbating the challenges of water pollution, posing significant threats to the environmental sustainability and human well-being. Substantial endeavors have been undertaken to protect the environment from the detrimental impacts of methylene blue in the wastewater. This study shows the photocatalytic performance of eco-friendly K-modified NaNbO3 catalysts in the degradation of methylene blue dye. Compositions with x = 0, 0.05, 0.10, 0.15, and 0.20 have been synthesized using solid-state reaction method. The XRD patterns for all the compositions demonstrate the formation of a single-phase orthorhombic structure with Pbcm space group symmetry. Analysis of the UV–Visible spectra indicates a trend of decreasing band gap from 3.21 eV for x = 0 to 3.01 eV for x = 0.20. High-resolution XPS scans show the presence of additional Nb4+ state along with Nb5+ state for doped samples. The edges of the valence and conduction bands using XPS and UV–Visible spectra, have been determined for each of the samples. The composition with x = 0.10 has shown a maximum degradation efficiency of 96% under UV radiations (300 W Xenon lamp) that aligns with the lowest photoluminescence intensity observed for this sample. An appropriate defect model with the help of band diagrams of these compositions for MB dye degradation and a suitable electron transfer mechanism have been proposed. The scavenger test has been found to validate the role of superoxide ions in the photocatalytic degradation of MB dye. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2025.

关键词： Sustainable development

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