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Two-dimensional (2D) materials with intrinsic antiferromagnetic (AFM) order provide a unique avenue to harness both charge and spin degrees of freedom for practical spintronics applications. Here, by using ab initio electronic structure calculations, the interplay of discrete crystal symmetries (such as inversion ( ), time-reversal ( ), or combined symmetry) of 2D semiconducting AFM manganese selenide (MnSe) and external electric field along with graphene proximity is investigated. We show that both an external electric field and graphene proximity can independently break otherwise conserved combined symmetry in 2D MnSe, resulting in large and tunable spin-splittings in both valence and conduction bands, and provide electrical control over a wide energy range. We further propose a current-in-plane electronic device consisting of semiconducting 2D MnSe as a channel material and graphene as a metal contact which preserves not only these features but additionally provides a mechanism to further tune metal-semiconductor contact characteristics such as Schottky barrier height leading to an Ohmic contact. Our results provide a comprehensive insight into the electrical control of the charge and spin degrees of freedom in 2D AFM MnSe.
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http://dx.doi.org/10.1021/acsomega.4c07291 | DOI Listing |
J Am Chem Soc
September 2025
Division of Chemistry and Chemical Engineering, Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125, United States.
Coherent electron spin states within paramagnetic molecules hold significant potential for microscopic quantum sensing. However, all-optical coherence measurements amenable to high spatial and temporal resolution under ambient conditions remain a significant challenge. Here we conduct room-temperature, picosecond time-resolved Faraday ellipticity/rotation (TRFE/R) measurements of the electron spin decoherence time in [IrBr].
View Article and Find Full Text PDFJ Chem Theory Comput
September 2025
Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria.
We present a novel, flexible framework for electronic structure interfaces designed for nonadiabatic dynamics simulations, implemented in Python 3 using concepts of object-oriented programming. This framework streamlines the development of new interfaces by providing a reusable and extendable code base. It supports the computation of energies, gradients, various couplings─like spin-orbit couplings, nonadiabatic couplings, and transition dipole moments─and other properties for an arbitrary number of states with any multiplicities and charges.
View Article and Find Full Text PDFJ Phys Chem C Nanomater Interfaces
September 2025
Department of Materials Science and Engineering, University of California, Berkeley, California 94720, United States.
Density functional theory (DFT) calculations are employed to investigate the formation energies, charge redistribution, and binding energies of iron-oxygen divacancies in magnetite (FeO) and hematite (FeO). For magnetite, we focus on the low-temperature phase to explore variations with local environments. Building on previous DFT calculations of the variations in formation energies for oxygen vacancies with local charge and spin order in magnetite, we extend this analysis to include octahedral iron vacancies before analyzing the iron-oxygen divacancies.
View Article and Find Full Text PDFChem Sci
September 2025
College of Chemistry and Materials Engineering, Wenzhou University Wenzhou Zhejiang 325035 P. R. China
Sodium-ion batteries (SIBs) are promising alternatives to lithium-ion batteries (LIBs) owing to abundant resources and cost-effectiveness. However, cathode materials face persistent challenges in structural stability, ion kinetics, and cycle life. This review highlights the transformative potential of high-entropy (HE) strategies that leveraging multi-principal element synergies to address these limitations entropy-driven mechanisms.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2025
Masaryk University, Faculty of Science, Department of Chemistry, Kotlářská 2, Brno, 611 37, Czech Republic.
Structural and magnetic properties of ultra-small tetrahedron-shaped iron oxide nanoparticles were investigated using density functional theory. Tetrahedral and truncated tetrahedral models were considered in both non-functionalized form and with surfaces passivated by pseudo-hydrogen atoms. The focus on these two morphologies reflects their experimental relevance at this size scale and the feasibility of performing fully relaxed, atomistically resolved first-principles simulations.
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