相关论文: A Density Functional Theory Study of Magnetic Tran…

Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…

Manganese-based MXenes are promising two-dimensional materials due to the broad palette of their magnetic phases and the possibility of experimental preparation because the corresponding MAX phase was already prepared. Here, we…

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted considerable attention due to their tunable structural, electronic, and spin-related properties, particularly in the presence of point defects and molecular…

MXenes are 2D transition metal carbides with high potential for overcoming limitations of conventional two-dimensional electronics. In this context, various MXenes have shown magnetic properties suitable for applications in spintronics, yet…

Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…

The structural, electronic, and magnetic properties of 3$d$ transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed germanene are addressed using density functional theory. Based on the adsorption energy, TM atoms…

Transition metal carbides/nitrides (MXenes) are a newly developing class of two-dimensional (2D) materials with technically robust properties that can be finely tuned by planar surface functionalization. Herein, the critical role of oxygen…

Two-dimensional transition metal carbides and nitrides (MXenes) are a perspective group of materials with a broad palette of applications. Surface terminations are a product of the MXene preparation, and post-processing can also lead to…

MXenes are rapidly emerging two-dimensional (2D) materials with thickness, composition, and functionalization-dependent outstanding properties having applications in diverse fields. To disclose nano-spintronic applications of 2D-double…

Two-dimensional (2D) 1T-VSe$_2$ has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) states and the interplay between the two. We employed a combined…

The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…

Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…

Currently, superconductivity in two-dimensional (2D) materials is a hot topic of research owing to their potential technological applications. Here, we report observation of superconductivity in a 2D Nb2C MXene with transition temperature…

Two-dimensional van der Waals heterostructures are potential game changers both in understanding the fundamental physics and in the realization of various devices that exploit magnetism at the nanoscale. Multiferroic heterostructures…

MXenes are an emerging class of 2D materials of interest in applications ranging from energy storage to electromagnetic shielding. MXenes are synthesized by selective etching of layered bulk MAX phases into sheets of 2D MXenes. Their…

Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…

VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. This transition is accompanied by a magnetic change: the M1…

Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate adsorption of Mg and Na…

Based on density functional theory calculations, we investigated the two-dimensional in-plane ordered MXene (i-MXenes), focusing particularly on the magnetic properties. It is observed that robust two-dimensional magnetism can be achieved…

Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…