相关论文: Two-dimensional ReS2: Solution to the Unresolved Q…
We apply the coupled dynamics of time-dependent density functional theory and Maxwell equations to the interaction of intense laser pulses with crystalline silicon. As a function of electromagnetic field intensity, we see several regions in…
SnTaS2 is a recently discovered layered semimetal exhibiting type-II low transition temperature superconductivity. Except some superconductivity related parameters, most of the physical properties, namely, elastic, mechanical, bonding,…
Chemical vapor deposition (CVD) allows growing transition metal dichalcogenides (TMDs) over large surface areas on inexpensive substrates. In this work, we correlate the structural quality of CVD grown MoS$_2$ monolayers (MLs) on SiO$_2$/Si…
Semiconductor heterostructures provide a powerful platform for the engineering of excitons. Here we report the excitonic properties of two-dimensional (2D) heterostructures that consist of monolayer MoS2 and WS2 stacked epitaxially or…
Detailed comparisons are reported between laboratory observations of electron-scale dissipation layers near a reconnecting X-line and direct two-dimensional full-particle simulations. Many experimental features of the electron layers, such…
Memristors based on two-dimensional materials (2DMs) have garnered significant attention due to their fast resistive switching (RS) behavior and atomic-level thickness, which enables low power consumption, making them promising candidates…
Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole…
2D materials offer a large variety of optical properties, from transparency to plasmonic excitation. They can be structured and combined to form heterostructures that expand the realm of possibility to manipulate light interactions at the…
Ultrafast electronic dynamics in solids lies at the core of modern condensed matter and materials physics. To build up a practical ab initio method for studying solids under photoexcitation, we develop a momentum-resolved real-time time…
Recent progress in the synthesis of highly stable, eco-friendly, cost-effective transition metal-dichalcogenides (TMDC) quantum dots (QDs) with their broadband absorption spectrum and wavelength selectivity features have led to their…
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method…
Two dimensional (2D) materials exhibit superior properties in electronic and optoelectronic fields. The wide demand for high performance optoelectronic devices promotes the exploration of diversified 2D materials. Recently, 2D covalent…
Transition metal dichalcogenides (TMDCs) monolayers, as two-dimensional (2D) direct bandgap semiconductors, hold promise for advanced optoelectronic and photocatalytic devices. Interaction with three-dimensional (3D) metals, like Au,…
We investigated the inhomogeneous electronic properties at the surface and interior of VO_{2} thin films that exhibit a strong first-order metal-insulator transition (MIT). Using the crystal structural change that accompanies a VO_{2} MIT,…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
We present a theoretical study on the electronic, dynamical, and photocatalytic properties of single-layer ReS$_2$ under uniaxial and shear strains. The single-layer ReS$_2$ shows strong anisotropic responses to straining. It remains…
Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition,…
We have investigated the electronic structure of Ba$_5$AlIr$_2$O$_{11}$ within the density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the fully…
We study the origin of layer dependence in band structures of two-dimensional materials. We find that the layer dependence, at the density functional theory (DFT) level, is a result of quantum confinement and the non-linearity of the…
Two-dimensional layered ReX2 (X = Se, S) has attracted researcher's great interest due to its unusual in-plane anisotropic optical and electrical properties and great potential in polarization-sensitive optoelectronic devices, while the…