Article
Crystallography
Henry Ding, Xu Zhang
Summary: DFT and MC simulations were used to study the adsorption and distribution of Na ions on nitrogen-doped graphenes. It was found that pyridinic and pyrrolic NGs enhanced Na adsorption even at higher Na concentrations. Na ions tended to cluster on pristine graphene, but separated on pyridinic NGs due to stronger adsorption and repulsion. Based on DFT energies, MC simulations showed that the size of Na clusters decreased with increasing pyridinic defect concentration. The theoretical specific capacity increased with increasing pyridinic defect concentration and reached a maximum value at a concentration of around 7.5%. This study suggests that pyridinic NGs can be promising anode materials for enhancing Na adsorption and increasing the anode's specific capacity in sodium-ion batteries.
Article
Physics, Multidisciplinary
Hongli Gu, Ge Yao, Qingfang Li, Jian Zhou
Summary: This study presents a systematic investigation on the electronic and magnetic properties of two new Cr-based polar materials, YCrWO6 and LuCrWO6, through density functional theory and Monte Carlo simulations. The results reveal that their magnetic ground state is antiferromagnetic and the calculated Neel temperatures are in good agreement with the experimental results. The origin of non-collinear magnetism in YFeWO6 is also clarified by analyzing the spin-exchange constants.
Article
Physics, Applied
Hongli Gu, Yu Yao, Qingfang Li, X. G. Wan, Jian Zhou
Summary: The study found that ThMnAsN and ThMnPN are antiferromagnetic semiconductors with C-type antiferromagnetism, with bandgaps of approximately 0.47eV and 0.61eV, and Monte Carlo simulated Néel temperatures of 57K and 55K, respectively.
MODERN PHYSICS LETTERS B
(2021)
Article
Chemistry, Multidisciplinary
Richard S. Graham, Richard J. Wheatley
Summary: Accurate potential energy surfaces (PES) are required for predicting thermophysical properties from molecular principles. This study presents a widely-applicable method that produces first-principles PES using Gaussian Processes (GP) as a machine learning technique. The method accurately interpolates three-body non-additive interaction data and does not require modification for different molecules. It produces highly accurate interpolation from fewer training points and enables more accurate ab initio calculations. The method is exemplified by computing the PES for CO2-Ar mixtures, which allows for accurate first-principles predictions of various thermophysical properties.
CHEMICAL COMMUNICATIONS
(2022)
Article
Optics
Long Lin, Donglin Pang, Pei Shi, Linghao Zhu, Linhao Han, Chencheng Hu, Hualong Tao, Zhanying Zhang
Summary: The magnetic and optical properties of double impurities (Fe, Mn) doped SnSe2 were investigated using first principles calculations. The results showed that the (Fe, Mn) co-doped SnSe2 system exhibited stable ferromagnetic states, and both the structure and magnetism can be improved by strain. In addition, the introduction of transition metals effectively improved the electric conductivity and adsorption strength, and strain compensated for the deficiency of ultra violet absorption in the doped system.
OPTICS AND LASER TECHNOLOGY
(2022)
Article
Chemistry, Physical
Rui-Zhou Zhang, Xing-Hao Cui, Hong-Ling Cui, Xiao-Hong Li
Summary: The electronic and magnetic properties of Sc2CF2 and its doped compounds were investigated using first-principles calculations. The results show that certain doping elements can enhance the stability of the material and induce semiconductor-metal transition or semimetallic properties. In addition, some dopants also lead to significant magnetism. Charge transfer and other properties such as effective mass and electron localization were also analyzed.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Ceramics
Sara Abdel Razek, Wei-Cheng Lee
Summary: The electronic, magnetic, and vibrational properties of Nb-doped LiCoO2 were investigated using density functional theory. Nb doping induced mid-gap states and a mixture of Co3+ and Co2+ oxidation states in LiCoO2, leading to the presence of a non-zero magnetic moment. The phonon spectra of Nb-doped LiCoO2 exhibited negative frequencies that could be corrected by introducing electron correlation. These findings suggest that Nb-doped LiCoO2 has potential applications in electrical transport properties and memristors.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Physical
Muhammad Sheraz Khan, Bingsuo Zou, Li-Jie Shi, Shangfei Yao, Arfan Bukhtiar, WeiGuo Huang, Yang Lu, JiaJun Cao, Biling Zheng
Summary: Using Density Functional Theory (DFT), we investigated the opto-electronic and magnetic properties of Mn(II)-doped ZnTe thin films. The occupation of spin-up Mn-ta levels in the absence of additional carriers leads to a super-exchange mechanism. We studied the effect of additional p-type doping on the ferromagnetism and found that the coupling of hole carriers with spin-up Mn-states stabilizes ferromagnetism in the Mn(II)-doped ZnTe thin films. Additionally, Mn(II) doping widens ZnTe's bandgap and produces spin-forbidden d-d transition peaks, while p-type defects in the doped films improve the absorption efficiency.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Sarah Ghazanfari, Yulun Han, Wenjie Xia, Dmitri S. Kilin
Summary: A theoretical investigation was conducted on the optoelectronic properties of Fe-doped montmorillonite nanoclay under different spin states. The study revealed differences in electronic properties and nonradiative relaxation channels among low spin, intermediate spin, and high spin states. The computational results showed that the high spin state was the most stable with the largest Fe-O distances. Different nonradiative relaxation pathways were observed for electrons and holes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Jianing Su, Ruozheng Wang, Hong-Xing Wang, Huiqing Fan
Summary: The electronic and magnetic properties of W-doped diamond were investigated by first-principles calculation. The results showed that substitutional site was favorable for W atom in diamond, leading to half metallic behavior and stable ferromagnetism. These magnetic properties originated from p-d hybridization between W-5d and C-2p states, with the spin charge density and magnetic moment coming from W atom and surrounding C atoms. This makes W-doped diamond a promising dilute magnetic semiconductor for potential applications in spintronic and micro-electromechanical system devices.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Chemistry, Physical
Ryan B. Jadrich, Christopher Ticknor, Jeffery A. Leiding
Summary: This article utilizes a combination of large scale computing, advanced simulation techniques, and smart data science strategies to analyze the performance of PETN. It reveals important limitations of DFT for EOS prediction and demonstrates a modeling strategy for mapping chemical composition. The study suggests additional molecular species to consider in thermochemical modeling.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
R. Martinho Vieira, O. Eriksson, T. Bjorkman, A. Bergman, H. C. Herper
Summary: The study presents an efficient computational approach for evaluating the entropy change of magnetocaloric materials, with a focus on hcp Gd. It demonstrates the importance of the mixed-scheme for magnetic Monte Carlo simulations and highlights the dominant contribution of magnetism to the entropy change. The calculated total entropy change is in agreement with experimental measurements at room temperature.
MATERIALS RESEARCH LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Long Lin, Yujin Chen, Lixin Li, Housheng Jia, Ruixin Chen, Hualong Tao
Summary: In this study, we used the GGA and GGA + U methods to investigate the magnetic and optical properties of different doping conditions in SnS2. Our findings indicate that both Fe and Mn doping result in spin polarization. Fe-Mn co-doped and Fe-Mn-V-Sn co-doped SnS2 exhibit magnetism, and the introduction of doping atoms enhances the electromagnetic absorption capacity and electrical conductivity. The transmittance properties of SnS2 under different doping conditions vary in the visible and ultraviolet light ranges. These materials show potential applications in spin semiconductors and optoelectronic devices.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Physics, Multidisciplinary
Muhammad Yar Khan, Miaogen Chen, Shengdan Tao, Qing Liao, Asif Ilyas, Jing Zhang, Haifei Wu, Yunhao Lu
Summary: This study investigates the electronic and magnetic properties of Ni-doped and (Ni, I) co-doped CdS using first principles approach. The results show that Ni doping changes the ground state of CdS crystal from non-magnetic to half-metallic ferromagnet, while I co-doping converts the ground state of Ni-doped CdS from half-metallic to magnetic metal. The magnetic moment of Ni-dopant is reduced and the magnetic exchange coupling between Ni sites is enhanced after I co-doping. The estimated Curie temperature of (Ni, I) co-doped CdS is above room temperature, suggesting its potential for spintronics applications in the future.
Article
Materials Science, Multidisciplinary
Dian Huang, Xianbin Zhang, Yidong Yang, Wei Guo, Xujin Dang
Summary: In this study, the electronic structures and magnetic properties of alloy compounds Cr8_xTMxBr24 (TM = Mo/W, x = 1-4) were investigated by replacing Cr atoms in monolayer CrBr3. The alloy compounds maintain their original semiconductor properties, with some becoming direct bandgap semiconductors. The ferromagnetic coupling and magnetic anisotropic energy values of the compounds are significantly enhanced. The alloy compounds also show an increase in Curie temperature, providing a theoretical basis for the development of spintronic devices based on CrBr3.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Physics, Condensed Matter
Bowen Li, Haoyun Bai, Shiying Shen, Kar Wei Ng, Hui Pan
Summary: In this study, a new group of layered electrides, M2X (M = Ti, V, Cr; X = C, N), with electrons distributed in the interlayer spacings, is reported. It is found that the interstitial electrons tend to be delocalized from the Ti-based structures to the Cr-based ones. The interstitial electrons are shown to originate from the d-electrons of transition metal atoms. These findings demonstrate the existence of tunable interstitial electrons with rich electronic properties in layered MXenes and provide valuable insights into the design and fabrication of new materials with multiple applications.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Yun Chen, Jingyu He, Shijie Wang, Yuan Ping Feng, Jun Zhou
Summary: This work reports a new type of Janus structures, Janus electrenes with different cation layers. By substituting one of the two zirconium cation layers in Zr2Cl2 with group I to III elements, nine Janus 2D materials have been generated, showing dramatically different electronic and magnetic properties. The results provide a new dimension of freedom to effectively tune the electronic and magnetic properties of electrenes, paving the way for novel applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Multidisciplinary
Xiaocang Han, Jing-Yang You, Shengqiang Wu, Runlai Li, Yuan Ping Feng, Kian Ping Loh, Xiaoxu Zhao
Summary: Transition-metal trihalides MX3 belong to a family of novel 2D magnets with topological magnons and electromagnetic properties, showing great potential in next-generation spintronic devices. However, direct atomic-scale analysis of MX3 is challenging due to their air instability, making information on stacking-registry-dependent magnetism elusive. In this study, we report a nondestructive transfer method to realize intact transfer of bilayer MX3 and provide a full spectrum of stacking orders in MX3 with atomic precision, revealing their associated magnetic ground states. The study sheds light on the structural basis of diverse magnetic orders in MX3, paving the way for modulating magnetic couplings via stacking engineering.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Lizhu Ren, Chenghang Zhou, Xiaohe Song, Herng Tun Seng, Liang Liu, Chaojiang Li, Tieyang Zhao, Zhenyi Zheng, Jun Ding, Yuan Ping Feng, Jingsheng Chen, Kie Leong Teo
Summary: Electrically manipulating magnetic moments by spin-orbit torque (SOT) has potential applications in magnetic memories and logic devices. In this study, highly textured, polycrystalline Heusler alloy MnxPtyGe (MPG) films were found to exhibit reversible switching of magnetization with low switching current density. Additionally, MPG shows a memristive characteristic and the ability for deterministic field-free switching of magnetization.
Article
Materials Science, Multidisciplinary
Wadha Alfalasi, Yuan Ping Feng, Nacir Tit
Summary: The aim of this study is to search/design transition-metal TM doped transition-metal dichalcogenide TMD monolayers that can exhibit half-metallicity. The investigation showed positive results on (Mn, Fe, and Ni)-doped MoS2 MLs and (V, Mn, Fe, and Co)-doped MoSe2 in smaller sample sizes of 4 x 4, 5 x 5, and 6 x 6 primitive cells. The disappearance of half metallicity in larger samples can be attributed to the existence of ferromagnetic-coupling interactions and a drastic change in magnetization.
Review
Engineering, Environmental
Mingpeng Chen, Di Liu, Lulu Qiao, Pengfei Zhou, Jinxian Feng, Kar Wei Ng, Qingju Liu, Shuangpeng Wang, Hui Pan
Summary: The dynamical processes in electrochemical reactions in electrocatalysis are not well understood, which leads to wasted efforts in the design of electrocatalysts. However, in-situ/operando Raman technique can provide guidance for the design of electrocatalysts. This review summarizes recent advances of in-situ/operando Raman studies in different electrocatalytic systems and their applications in understanding the mechanisms.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Electrical & Electronic
Jiajun Linghu, Tingting Song, Tong Yang, Jun Zhou, Kimyong Lim, Chornghaur Sow, Ming Yang, Yuanping Feng, Xuezhi Wang
Summary: In this study, various stable semiconducting Zn-C compounds were discovered through particle swarm optimization and first-principles calculations. These compounds have stronger covalent Zn-C bonding characteristics compared to the metal rocksalt zinc carbide. Importantly, three of the compounds have direct or quasi-direct band gaps within the desirable energy range for optoelectronic applications. The electronic transitions across these band gaps contribute to the blue and near-infrared light emissions of carbon-doped ZnO.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Multidisciplinary
Lizhu Ren, Liang Liu, Xiaohe Song, Tieyang Zhao, Xiangjun Xing, Yuan Ping Feng, Jingsheng Chen, Kie Leong Teo
Summary: Magnetic Weyl semimetals (MWSMs) have unconventional transport phenomena and can be electrically manipulated by spin-orbit torque (SOT). High-quality Co2MnGa film is confirmed to have MWSM state, and its magnetization and topology can be controlled electrically. Current-induced SOT switches the topological magnetic state of Co2MnGa in both 180-degree and 90-degree manners. This work opens up more possibilities for spintronic applications based on topological materials.
Article
Chemistry, Multidisciplinary
Liming Deng, Shuyi Liu, Di Liu, Yu-Ming Chang, Linlin Li, Chunsheng Li, Yan Sun, Feng Hu, Han-Yi Chen, Hui Pan, Shengjie Peng
Summary: Efficient and durable cobalt-ruthenium oxide nano-heterostructures (CoOx/RuOx-CC) are successfully synthesized on carbon cloth using a rapid solution combustion strategy for acidic oxygen evolution reaction (OER). The unique structure and electron transfer properties of CoOx/RuOx-CC enhance the OER kinetics, improve the catalyst stability, and exhibit an ultralow overpotential of 180 mV at 10 mA cm(-2) for OER. The mechanism analysis reveals that the strong catalyst-support interaction optimizes the binding energy of OER intermediates by redistributing the electronic structure of Ru-O bond.
Article
Engineering, Environmental
Chunfa Liu, Jinxian Feng, Pengfei Zhou, Dong Liu, Lulu Qiao, Di Liu, Youpeng Cao, Shi-Chen Su, Hongchao Liu, Hui Pan
Summary: In this study, a series of multi-metal oxide catalysts were designed and prepared on cobalt foams through simple thermal decomposition and electrochemical activation, achieving high efficiency, low cost, and long-term stability. Among them, FeCoCrCuOx@CF showed remarkable catalytic activity and long-term stability for hydrogen evolution reaction (HER). The findings provide new strategies for the design of efficient and stable catalysts for industrial water electrolysis.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Pengfei Zhou, Songbo Chen, Haoyun Bai, Chunfa Liu, Jinxian Feng, Di Liu, Lulu Qiao, Shuangpeng Wang, Hui Pan
Summary: In this study, a simple spontaneous corrosion and cyclic voltammetry (CV) activation method was used to fabricate Zn-incorporated NiFe layered double hydroxide (LDH) on commercial NiFe foam, which showed excellent oxygen evolution reaction (OER) performance.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Shuyang Peng, Di Liu, Keyu An, Zhiqin Ying, Mingpeng Chen, Jinxian Feng, Kin Ho Lo, Hui Pan
Summary: Green hydrogen is seen as the solution to energy and environmental issues. This study investigates the photoelectrochemical (PEC) process for producing green hydrogen using a Si photoanode with CoOx as a co-catalyst. The addition of Mo to CoOx increases the photovoltage to 650 mV and improves the stability of the photoanode.
Article
Chemistry, Physical
Xingshuai Lv, Junxian Liu, Liangzhi Kou, Kar Wei Ng, Shuangpeng Wang, Thomas Frauenheim, Hui Pan
Summary: This study demonstrates that the use of three-dimensional confined dual site environment can significantly improve the turnover frequency for NH3 production, surpassing the limitations of energy-scaling relations and enabling a milder Haber-Bosch process.
Article
Chemistry, Physical
Lulu Qiao, Di Liu, Anquan Zhu, Jinxian Feng, Pengfei Zhou, Chunfa Liu, Kar Wei Ng, Hui Pan
Summary: This study reveals that surface evolution plays a crucial role in enhancing the electrocatalytic performance of transition metal oxides for electrochemical nitrate reduction reaction (e-NO3RR). Incorporating nickel into Co3O4 can promote surface reconstruction and improve the adsorption of intermediates and reduce energy barriers, leading to enhanced catalytic performance. The reconstructed cobalt-nickel hydroxides (CoyNi1_y(OH)2) on the catalyst's surface serve as the active phase.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2024)
Article
Physics, Multidisciplinary
Zishen Wang, Chuan Chen, Jinchao Mo, Jun Zhou, Kian Ping Loh, Yuan Ping Feng
Summary: This study proposes an ab initio method to accurately describe Fermi surface nesting and electron-phonon coupling (EPC), and systematically investigates their roles in the formation of charge density wave (CDW). The results show that momentum-dependent EPC leads to softening of phonon frequencies, which become imaginary (phonon instabilities) at CDW vectors. Moreover, including EPC in the mean-field model is necessary to correctly predict the distribution of electron instabilities and CDW gap opening. These findings highlight the crucial role of EPC in CDW formation. The analytical approach used in this study is applicable to other CDW systems.
PHYSICAL REVIEW RESEARCH
(2023)
