Related papers: Transition Metal and Vacancy Defect Complexes in P…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
Transition metal phthalocyanines (TMPc's) are under intense scrutiny in the field of spintronics, as they may be promising storage devices. The simplicity and cheapness of such molecules increase their commercial potential. There is an…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
Phosphorene is a single elemental two-dimensional semiconductor that has quickly emerged as a high mobility material for transistors and optoelectronic devices. In addition, being a 2D material, it can sustain high levels of strain,…
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) materials display nanoscale dynamic ripples that significantly impact their properties. Defects within the crystal lattice are the elementary building blocks to tailor the material's morphology. While some studies have…
Black phosphorus and its single-layer constituent, phosphorene, have emerged as promising two-dimensional materials with remarkable tribological properties. However, recent experimental investigations revealed that the their lubricating…
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing density functional theory (DFT) calculations. We develop a procedure for…
Spin-electronic devices are poised to become part of mainstream microelectronic technology .Downsizing them, however, faces the intrinsic difficulty that as ferromagnets become smaller, it becomes more difficult to stabilize their magnetic…
Transition metal dichalcogenides (TMDs) have emerged as a promising class of materials for spintronics, with the aim of promoting efficient spin-charge conversion (SCC) in TMD/ferromagnet (FM)-based devices. The MoTe$_2$ semimetal with…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the…
Around discontinuous (first-order) magnetic phase transitions the strong caloric response of materials to the application of small fields is widely studied for the development of solid-state refrigeration. Typically strong magnetostructural…
The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-principles calculations. In contrast to graphene, interaction…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have recently been shown to demonstrate non-volatile resistive switching (NVRS), offering significant advantages such as high-density integration and low energy consumption due to…
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…
Density functional theory calculations are used to systematically investigate the structural and electronic properties of MX$_2$ transition metal dichalcogenide monolayers with M = Cr, Mo, W and X = S, Se, Te that are doped with single (V,…