Article
Chemistry, Multidisciplinary
Huygen J. Jobsis, Kostas Fykouras, Joost W. C. Reinders, Jacco van Katwijk, Joren M. Dorresteijn, Tjom Arens, Ina Vollmer, Loreta A. Muscarella, Linn Leppert, Eline M. Hutter
Summary: Through mechanochemical synthesis, controlled replacement of Bi3+ with Fe3+ enables tunable absorption onset between 2.1 and approximate to 1 eV. First-principles density functional theory (DFT) calculations suggest that this reduction in bandgap mainly originates from a decrease in the conduction band upon introduction of Fe3+, and predict a direct bandgap with >50% of Bi3+ replaced with Fe3+. The tunability of the conduction band energy is reflected in the photoredox activity of these semiconductors. These findings open new avenues for enhancing the sunlight absorption of double perovskite semiconductors and harnessing their full potential in sustainable energy applications.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Xin-Zheng Yue, Ping Tang, Xin Du, Wen-Jing Yi, Zhong-Yi Liu, Shu-Juan Wang, Sha-Sha Yi
Summary: By using a facile hydrothermal strategy, ultrathin Al-incorporated Co LDH nanosheets were constructed on carbon cloth (CC). Compared to Co LDH/CC, the optimized Co2Al1 LDH/CC displayed significantly improved OER performance, with low overpotentials of only 171 and 200 mV to reach current densities of 10 mA cm-2 in alkaline and neutral media, respectively, as well as good stability over an extended period. The introduced Al3+ and CC support synergistically steered the morphology of Co2Al1 LDH/CC while increasing the electrochemical active sites.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Qingqing Dai, Hong Li, Gjergji Sini, Jean-Luc Bredas
Summary: The study focuses on wavefunction hybridization occurring between the inorganic and organic layers in 2D perovskites, which is realized by tuning the strength of electronic coupling. This hybridization has significant implications for electronic band structures and excitonic behaviors in Dion-Jacobson 2D perovskites.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Chumpol Supatutkul, Kedkanok Sitarachu, Yongyut Laosiritaworn, Atchara Punya Jaroenjittichai
Summary: This study presents a detailed understanding of the electronic structures of lead-free halide double perovskites Cs2B+B3+Br6 and their potential applications in photovoltaics and optoelectronics. The calculated band structures and effective masses of Cs2B+B3+Br6 indicate that they have bandgaps covering a wide range of the spectrum, as well as qualified electrical conductivity due to their small effective masses. These findings will inspire further synthesis and characterization of Cs2B+B3+Br6 and related materials.
MATERIALS TODAY COMMUNICATIONS
(2023)
Review
Materials Science, Multidisciplinary
Hayden A. Evans, Lingling Mao, Ram Seshadri, Anthony K. Cheetham
Summary: The article discusses the successful strategies for designing crystalline materials, focusing on systematically tuning the chemical composition. Perovskites, particularly the layered double perovskites, provide a vast range of functionality through slicing and restacking the perovskite structure with ordered cations and/or anions. The emerging area of hybrid LDPs is particularly rich, leading to exciting discoveries of new compounds with unique structures and fascinating optoelectronic properties.
ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 51, 2021
(2021)
Article
Materials Science, Ceramics
Yuanxiang Zhao, Zhihang Feng, Zengcai Guo, Jianpeng Mu, Hongwei Che, Zhixiao Zhang, Tian Tian, Zhang Xiaoliang, Simin Li, Yanming Wang, Jingbo Mu
Summary: A nanocomposite composed of ternary NiCo2Fex layered double hydroxide (LDH) anchored to g-C3N4 was prepared for high-performance supercapacitor, with Fe playing a key role in enhancing energy storage performance. Density functional theory calculations showed that Fe improved the Fermi level of NiCo2Fex-LDH, and stable N-Ni bonds were formed after combining NiCo2Fex-LDH with g-C3N4. The electrochemical test results demonstrated superior specific capacitance and cycling performance.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Physical
Xinying Gao, Jiawei Luo, Yilei Wu, Aini Lu, Ming-Gang Ju, Jinlan Wang
Summary: Lead-free low-dimensional perovskites (LFLDPs) have emerged as promising alternatives to traditional perovskites due to their structural tunability, environmental friendliness, and stability. This article provides a brief description of recent progress on different types of LFLDPs, focusing on the structure-property relationship and luminescence mechanism. The key frontiers and challenges for further developing LFLDP materials are also discussed.
Article
Chemistry, Physical
Haopeng Feng, Jiangfang Yu, Lin Tang, Jiajia Wang, Haoran Dong, Ting Ni, Jing Tang, Wangwang Tang, Xu Zhu, Chao Liang
Summary: This study proposes a design strategy to improve the HER activity of LDHs by P doping and deposition of metal nanodots, achieving an increase of one order of magnitude. The obtained electrocatalyst CPFC-LDH shows excellent activity in alkaline electrolyte, reaching a current density of 10 mA/cm(2) with only 63 mV overpotential for HER.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Multidisciplinary
Pratap Vishnoi, Julia L. Zuo, Xiaotong Li, Devesh Chandra Binwal, Kira E. Wyckoff, Lingling Mao, Linus Kautzsch, Guang Wu, Stephen D. Wilson, Mercouri G. Kanatzidis, Ram Seshadri, Anthony K. Cheetham
Summary: This study reports a new type of hybrid layered double perovskite (HLDP) halides whose optical band gaps can be tuned by the layer composition, and the magnetic behavior is related to the material's composition.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Engineering, Chemical
Rongyao Wang, Yanjun Yu, Ruijuan Zhang, Xiaohua Ren, Weilin Guo
Summary: In this study, NiFe-LDH catalysts with cation vacancies were fabricated via defect engineering to enhance the activation of persulfate (PS) and the degradation of tetracycline (TC). Experimental and theoretical results showed that cation vacancies improved the catalytic performance by facilitating electron transfer and generating more reactive oxygen species. The study provides a guideline for the design of high-activity catalysts based on defect engineering.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Inorganic & Nuclear
Hang Ruan, Zhongnan Guo, Jiawei Lin, Kunjie Liu, Lingling Guo, Xin Chen, Jing Zhao, Quanlin Liu, Wenxia Yuan
Summary: The study reports the synthesis of three new Pb-free hybrid-layered-double perovskites and analyzes their optoelectronic properties, providing a new approach for the development of this type of semiconductor materials.
INORGANIC CHEMISTRY
(2021)
Article
Physics, Multidisciplinary
Mumtaz Manzoor, N. A. Noor, M. Waqas Iqbal, M. Rashid, Hamid Ullah, A. Dahshan
Summary: Density functional theory calculations are used to investigate the electrical, optical, and elastic characteristics of Rb2YAgX6 (X = Br, I) double perovskite halides for opto-electronic applications. The results show that both studied halides have wide band gaps beyond the visible region, making them potential candidates for UV optoelectronic applications. The mechanical stability and hardness of the halides are examined through elastic constants, demonstrating their interesting device application potential.
Article
Crystallography
Rongjian Pan, Aitao Tang, Jiantao Qin, Tianyuan Xin, Xiaoyong Wu, Bang Wen, Lu Wu
Summary: This study investigates the trapping capability of small-vacancy clusters in zirconium alloys doped with alloying elements using first-principle calculations. The results show that different alloying elements have varying affinities for different vacancy sites.
Article
Crystallography
Tahani A. Alrebdi, Mohammed Benali Kanoun, Souraya Goumri-Said
Summary: The nanolaminate compounds Ti2PbC, Zr2PbC, and Hf2PbC exhibit stability in formation energy, elastic modulus, and phonons. They show high hardness and unique mechanical properties. Electronic and bonding properties are investigated through electronic band structure, density of states, and charge densities calculations.
Article
Materials Science, Multidisciplinary
Sriram P. Ramkumar, Elizabeth A. Nowadnick
Summary: Layered perovskite oxides are promising platforms for designing novel properties and functionalities, with the ability to tune material properties through controlling octahedral rotation distortions. This study investigates how octahedral rotations respond to pressure in hybrid improper ferroelectrics, revealing the impact of factors such as cation formal charge, tolerance factor, and B-site chemistry on the pressure response. Additionally, the coupling between octahedral rotation and strain order parameters plays a key role in determining the overall pressure response of these materials.