Related papers: Sliding and superlubric moir\'e twisting ferroelec…
Transition-metal dichalcogenides (TMDs) are valuable as solid lubricants because of their layered structure, which allows for easy shearing along the basal planes. Using Density Functional Theory (DFT) we conducted a first-principles study…
Twisted bilayer graphene provides a new two-dimensional platform for studying electron interaction phenomena and flat band properties such as correlated insulator transition, superconductivity and ferromagnetism at certain magic angles.…
Two-dimensional (2D) ferroelectricity has attracted extensive attention since its discovery in the monolayers of van der Waals materials. Here we show that 2D ferroelectricity induced by octahedral rotation distortion is widely present in…
Correlated two-dimensional (2D) layers, like 1T-phases of TaS2, TaSe2 and NbSe2, exhibit rich tunability through varying interlayer couplings, which promotes the understanding of electron-correlation in the 2D limit. However, the coupling…
Twistronic assembly of 2D materials employs the twist angle between adjacent layers as a tuning parameter for designing the electronic and optical properties of van der Waals heterostructures. Here, we study how interlayer hybridization,…
The ability to control the properties of twisted bilayer transition metal dichalcogenides in situ makes them an ideal platform for investigating the interplay of strong correlations and geometric frustration. Of particular interest are the…
The creation of moir\'e superlattices in twisted bilayers of two-dimensional crystals has been utilised to engineer quantum material properties in graphene and transition metal dichalcogenide (TMD) semiconductors. Here, we examine the…
Atomic-scale understanding of HfO2 ferroelectricity is important to help address many challenges in developing reliable and high-performance ferroelectric HfO2 (fe-HfO2) based devices. Though investigated from different angles, a factor…
Sliding ferroelectricity is a phenomenon that arises from the insurgence of spontaneous electronic polarization perpendicular to the layers of two-dimensional (2D) systems upon the relative sliding of the atomic layer constituents. Because…
Ultraflat bands in twisted bilayers of two-dimensional materials have potential to host strong correlations, including the Mott-insulating phase at half-filling of the band. Using first principles density functional theory calculations, we…
Recent experiments in twisted bilayer WTe$_2$ revealed the existence of anisotropic Luttinger liquid behavior. To generically characterize such anisotropic twisted bilayer systems, we study a model of a twisted bilayer of two-dimensional…
Tunnel devices based on ferroelectric Hf0.5Zr0.5O2 (HZO) barriers hold great promises for emerging data storage and computing technologies. The resistance state of the device can be changed by a suitable writing voltage. However, the…
Two-dimensional (2D) transition metal dinitride (HfN2) has been studied for their optoelectronic, piezoelectric, and thermoelectric properties. Both monolayer and bilayer of HfN2 were studied using density functional theory (DFT) and…
Twisted two-dimensional (2D) layered materials exhibit many novel and unique phenomena, such as insulation and superconductivity transition, and superlubricity. However, the effect of twisting on these phenomena remains unclear. A key…
We report first-principle atomistic simulations on the effect of local strain gradients on the nanoscale domain morphology of free-standing PbTiO$_3$ ultrathin films. First, the ferroelectric properties of free films at the atomic level are…
Twisted bilayers of two-dimensional (2D) materials are proving a fertile ground for investigating strongly correlated electron phases. This is because the moir\'e pattern introduced by the relative twist between layers introduces…
Two-dimensional ferroelectrics with robust polarization offer promising opportunities for non-volatile memory, field-effect transistors, and optoelectronic devices. However, the impact of lattice deformation on polarization and photoinduced…
Ferroelectricity and metallicity cannot coexist due to the screening effect of conducting electrons, and a large number of stable monolayers with 1T/1T$^{\prime}$ phase lack spontaneous polarization due to inversion symmetry. In this work,…
We use the bilayer twisted Hubbard model to study the low energy electronic structure of Sr3Ir2O7. Sr3Ir2O7 is suggested as a Mott insulator and described by the bilayer twisted pseudospin-1/2 model. The bilayer twists in Sr3Ir2O7 bring the…
Two-dimensional (2D) van der Waals (vdW) materials and their bilayers have stimulated enormous interests in fundamental researches and technological applications. Recently, a group of 2D vdW III2-VI3 materials with out-of-plane…