相关论文: Transition metal single-atom anchored on MoSi2N4 m…

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…

Topotactic transition is a structural phase change in a matrix crystal lattice mediated by the ordered loss/gain and rearrangement of atoms, leading to unusual coordination environments and metal atoms with rare valent states. As early as…

The electrocatalytic CO2 reduction reaction (CO2RR) is a complex multi-proton-electron transfer process that generates a vast network of reaction intermediates. Accurate prediction of free energy changes (G) of these intermediates and…

The rational design of transition metal dichalcogenide electrocatalysts for efficiently catalyzing hydrogen evolution reaction (HER) is believed to lead to the generation of a renewable energy carrier. To this end our work has made three…

The metal-insulator transition (MIT) is an exceptional test bed for studying strong electron correlations in two dimensions in the presence of disorder. In the present study, it is found that in contrast to previous experiments on…

Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…

Atomically precise lateral heterojunctions based on transition metal dichalcogenides provide a new platform for exploring exciton Mott transition in one-dimension. To investigate the intrinsically non-equilibrium Mott transition, we…

We investigated the interlayer coupling effect in homobilayer structures of MSi2X4 with M = Mo/W and X = N/P/As. Through the combination of first-principles calculations and analytical formulations, the equilibrium interlayer distance,…

As the simplest element in nature, unraveling the phase diagram of hydrogen is a primary task for condensed matter physics. As conjectured many decades ago, in the low-temperature and high-pressure part of the phase diagram, solid hydrogen…

Data for inelastic processes due to hydrogen atom collisions with manganese and titanium are needed for accurate modeling of the corresponding spectra in late-type stars. In this work excitation and charge transfer in low-energy Mn+H and…

This work presents a detailed experimental investigation of the interaction between molecular hydrogen (H$_2$) and monolayer MoS$_2$ field effect transistors (MoS$_2$ FET), aiming for sensing application. The MoS$_2$ FET exhibits a response…

We present a theoretical study of the electronic transport through single-molecule junctions incorporating a Pt6 metal cluster bound within an organic framework. We show that the insertion of this molecule between a pair of electrodes leads…

This work highlights the potential of earth-abundant mixed-metal oxide catalysts for the acid-based oxygen evolution reaction. These catalysts offer numerous combinations of metal-centre compositions, which can enhance catalytic activity…

Light-driven plasmonic enhancement of chemical reactions on metal catalysts is a promising strategy to achieve highly selective and efficient chemical transformations. The study of plasmonic catalyst materials has traditionally focused on…

Computational methods are fast becoming an integral part of nanoelectronics design process. With increasing computational power, electron transport simulation methods such as Non-equilibrium Greens function (NEGF) methods now hold promise…

The pentatellurides, ZrTe5 and HfTe5 are layered compounds with one dimensional transition-metal chains that show a never understood temperature dependent transition in transport properties as well as recently discovered properties…

Two-dimensional (2D) materials with multifunctional properties, such as negative Poisson's ratio (NPR), magnetism, catalysis, and energy storage capabilities, are of significant interest for advanced applications in flexible electronics,…

Single dopings of Mn and Fe in Si are investigated using 8-, 64-, and 216-atom supercells and a first-principles method based on density functional theory. Between the two transition metal elements (TMEs), atom sizes play an essential role…

Two-dimensional (2D) heterostructuring is a versatile methodology for designing nanoarchitecture catalytic systems that allow for reconstruction and modulation of interfaces and electronic structures. However, catalysts with such structures…

Two-dimensional (2D) semiconductors have attracted tremendous interests as natural passivation and atomically thin channels that could facilitate continued transistor scaling. However, air-stable 2D semiconductors with high performance were…