相关论文: Ferroelectricity in oxygen-terminated 2D carbides …
The first two-dimensional (2D) polymorphs of antimony dioxide, namely, $\gamma$-Sb$_2$O$_4$ and $\delta$-Sb$_2$O$_4$, are predicted using the evolutionary algorithm combined with first-principles density functional theory (DFT)…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
Low dimensional ferroelectrics are highly desired for applications and full of exotic physics. Here a functionalized MXene Hf$_2$CF$_2$ monolayer is theoretically studied, which manifests a nonpolar to polar transition upon moderate biaxial…
Based on first-principles calculations we performed a systematic study of the energetic stability, structural characterization, and electronic properties of the fully oxidized $A_{2}B$, electrenes, with the following combinations, (i)…
We combine ultrafast electron diffraction and time-resolved terahertz spectroscopy measurements to unravel the connection between structure and electronic transport properties during the photoinduced insulator-metal transitions in vanadium…
In the field of 2D materials, transition metal dichalcogenides (TMDs) are gaining attention for electronic applications. Our study delves into the H-phase monolayer VS$_2$ of the TMD family, analyzing its electronic structure and how strain…
Structural, electronic, ferroelectric, and optical properties of two-dimensional (2D) BiN monolayer material with phosphorene-like structure are studied in terms of the density functional theory and modern Berry phase ferroelectric method.…
Most functional materials possess one single outstanding property and are limited to be used for a particular purpose. Instead of integrating materials with different functions into one module, designing materials with controllable…
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…
Density functional calculations are used to investigate the electronic structure of two-dimensional 5d tantalum carbides with honeycomb-like lattice structures. We focus on changes in the low-energy bands near the Fermi level with…
Two-dimensional (2D) intrinsic superconductors with nontrivial topological band and vertical ferroelectricity exhibit fascinating characteristics to achieving electrostatic control of quantum phases. While, only a few such 2D materials have…
Two-dimensional (2D) layered transition metal dichalcogenides (TMDs) have emerged as promising materials for electronic, optoelectronic, and valleytronic applications. Recent work suggests drastic changes of the band gap and exciton binding…
Two-dimensional (2D) ferroelectrics offer the potential for ultrathin flexible nanoelectronics, typically utilizing a metal-ferroelectric-metal sandwich structure as the functional unit. Electrodes can either contribute free carriers to…
Ferroelectricity usually fades away when materials are thinned down below a critical value. Employing the first-principles density functional theory and modern theory of polarization, we show that the unique ionic-potential anharmonicity…
Single layer (SL) two-dimensional transition metal dichalcogenides (TMDs), such as MoS2, ReS2, WSe2, and MoTe2 have now become the focus of intensive fundamental and applied researches due to their intriguing and tunable physical…
Wide band gap materials are particularly relevant at high temperatures. The band gap shrinkage at higher temperatures prevents device applications with narrow band gap semiconductors. Considering $\alpha$-phase strontium cyanurate as a…
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of…
The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material itself, or by environmental screening from the surrounding medium. The…
Two-dimensional electron gases (2DEGs) can form at the surface of oxides and semiconductors or in carefully designed quantum wells and interfaces. Depending on the shape of the confining potential, 2DEGs may experience a finite electric…