Review
Chemistry, Physical
Zijing Zhao, Wei Li, Yi Zeng, Xiaoxiao Huang, Chao Yun, Biao Zhang, Yanglong Hou
Summary: The modulation of 2D magnetism through structure engineering has attracted significant attention recently. It is considered as an effective method to enrich the family of 2D magnetic materials and expand their application prospects. Further research is focused on inducing long-range magnetic ordering into nonmagnetic materials and regulating the native magnetism of intrinsic magnetic materials.
Article
Multidisciplinary Sciences
Mark Kamper Svendsen, Yaniv Kurman, Peter Schmidt, Frank Koppens, Ido Kaminer, Kristian S. Thygesen
Summary: The authors have developed a framework by combining density functional theory with macroscopic quantum electrodynamics to quantify the Purcell effect in van der Waals heterostructures.
NATURE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Pooja K. Joshi, Kishor Kumar, Deepika Mali, Gunjan Arora, Lekhraj Meena, B. L. Ahuja
Summary: Electronic structures and theoretical momentum densities of LiNbO3 and LiTaO3 were analyzed using the LCAO scheme, with various density functionals applied to calculate energy bands and density of states. The WC1LYP hybrid functional showed better agreement with experimental data and was recommended for use in ferroelectrics. Additionally, covalent character differences between LiNbO3 and LiTaO3 were observed through electron density analysis.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Brahamananda Chakraborty, Pranoy Ray, Nandini Garg, Srikumar Banerjee
Summary: Titanium-modified Psi-Graphene has been shown to have high stability, 100% recyclability, and high hydrogen storage capacity with suitable desorption temperature, making it a potential material for hydrogen storage in the future clean, green hydrogen economy.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Jiawei Chang, Qiuyuan Chen, Lin Ma, Chenghan Li, Yicheng Peng, Wei Wu, Hai Wang
Summary: In this study, the electronic structure and magnetic properties of CaCrO3 were calculated using the PBE0 method, revealing a G-type antiferromagnetic ground state with some ferromagnetic characteristics.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Chieh-Yang Chen, Yiming Li, Min-Hui Chuang
Summary: In this study, we investigate the electronic structures of ternary 2D materials (Mo1-xCrxS2 and W1-xCrxS2) containing transition metal chalcogenides. By controlling the mole fractions of chromium (Cr), the direct band gaps and work functions of these materials can be tuned. The presence of Cr atoms also leads to structural deformation and increased thickness of the monolayer structures.
Article
Chemistry, Physical
Antara Vaidyanathan, Vaibhav Wagh, Chandra Sekhar Rout, Brahmananda Chakraborty
Summary: Using Density Functional Theory (DFT) simulations, this study investigated the hydrogen storage capability in zirconium-doped 2D CTF-1, finding the system to be stable and capable of high-capacity H-2 storage. It is proposed that zirconium-doped 2D CTF-1 could serve as a potential H-2 storage device.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Yu Liu, Myung-Geun Han, Yongbin Lee, Michael O. Ogunbunmi, Qianheng Du, Christie Nelson, Zhixiang Hu, Eli Stavitski, David Graf, Klaus Attenkofer, Svilen Bobev, Liqin Ke, Yimei Zhu, Cedomir Petrovic
Summary: This study reveals that localized electronic charge carriers in Cr2Ge2Te6 are influenced by the surrounding lattice and participate in polaronic transport, which is observed through hopping with specific magnetocrystalline anisotropy. This opens up the possibility of manipulating charge transport in Cr2Ge2Te6-based devices by utilizing electron-phonon and spin-orbit coupling to tailor polaron properties.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Review
Chemistry, Multidisciplinary
Ping Chen, Wei Han, Mei Zhao, Jianwei Su, Zexin Li, Dongyan Li, Lejing Pi, Xing Zhou, Tianyou Zhai
Summary: 2D rare earth materials have shown fascinating luminescence, magnetism, and electric properties with potential applications in next-generation devices. This review focuses on crystal structures, synthesis methods, properties, and novel photodetector constructions using RE elements, highlighting the importance of exploring new compounds and broadening applications in this field.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Physics, Multidisciplinary
Rong Guo, Yilv Guo, Yehui Zhang, Xiaoshu Gong, Tingbo Zhang, Xing Yu, Shijun Yuan, Jinlan Wang
Summary: Based on first-principles calculations, the effect of electron doping on Neel-type anti-ferromagnetic GdI3 is studied. It is found that Fermi surface nesting occurs when more than 1/3 electron per Gd is doped, resulting in the failure to obtain a stable ferromagnetic state. Interestingly, GdI3 with appropriate Mg/Ca doping (1/6 Mg/Ca per Gd) turns into a half-metallic ferromagnetic state. This AFM-FM transition is due to the transfer of doped electrons to the spatially expanded Gd-5d orbital and the hybridization between 5d and 4f orbitals.
FRONTIERS OF PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Raagya Arora, Umesh Waghmare, C. N. R. Rao
Summary: This study investigates various 2D lattices of Group IV chalcogenides to understand the nature of metavalent bonding (MVB). It is found that honeycomb lattices adhere to the 8-N rule and exhibit covalent bonding, while square and orthorhombic structures display in-plane MVB driven by p-p orbital interactions, with cationic lone pairs inducing out-of-plane puckering.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Energy & Fuels
Aadil Fayaz Wani, Bindu Rani, U. B. Sharopov, Shobhna Dhiman, Kulwinder Kaur
Summary: The structural, electronic, and thermoelectric transport properties of two-dimensional NiO2 are investigated. The monolayer exhibits chemical and dynamical stability, and has a semiconducting nature with a small indirect band gap. The transport properties vary with chemical potential and temperature. The study provides insights into the collective response of transport properties in NiO2.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Nahuel Moreno Yalet, Pablo L. Dammig Quina, Victor A. Ranea
Summary: Density functional theory was used to study the properties of Ni8, Cu8, and Pd8 monometallic nanoclusters, as well as Cu2Pd6 and Cu6Pd2 bimetallic nanoclusters. The binding energies were calculated to be -3.202, -2.159, -2.105, -2.159, and -2.202 eV/atom, respectively. The formation of bimetallic CuPd nanoclusters was found to be more favorable than monometallic Cu8 and Pd8 nanoclusters. The stability of the nanoclusters depends on their composition, with Pd-dominated nanoclusters and Ni8 displaying magnetic moments, while Cu-dominated nanoclusters have null magnetic moments. The charge density differences and accumulation/depletion of charge were found to be similar in all nanoclusters, as well as in cations and anions.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Caden Xu, Xuan Luo
Summary: In this study, the interaction between graphenylene and AlCl4 ions was investigated using first-principles density functional theory calculations. The results suggest that graphenylene is a suitable cathode material for aluminum ion batteries.
ACS APPLIED ENERGY MATERIALS
(2022)
Review
Chemistry, Physical
Liangxu Lin, Naihua Miao, Gordon G. Wallace, Jun Chen, Dan A. Allwood
Summary: The electrochemical oxygen reduction reaction is crucial in energy conversion technologies, and the use of low-cost and durable carbon materials as efficient catalysts shows promise for future applications. Research efforts are focusing on understanding catalytic mechanisms and engineering techniques to improve the performance and selectivity of these carbon catalysts. Future improvements in carbon catalysts are expected to lead to more efficient and reliable energy conversion technologies.
ADVANCED ENERGY MATERIALS
(2021)
Article
Physics, Nuclear
Tista Mukherjee, Madhurima Pandey, Debasish Majumdar, Ashadul Halder
Summary: The IceCube Neutrino Observatory has discovered an excess of PeV neutrino events, potentially originating from the decay of long-lived heavy dark matter with a mass greater than 10^6 GeV, leading to the production of high energy neutrinos. By fitting the PeV neutrino data, the mass and lifetime of these dark matter particles have been estimated, along with the calculation of the baryon asymmetry generated in the Universe due to their decay.
INTERNATIONAL JOURNAL OF MODERN PHYSICS A
(2021)