Related papers: Stacking-engineered ferroelectricity in bilayer bo…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Two-dimensional van der Waals (2D vdW) materials that display ferromagnetism and piezoelectricity have received increased attention. Despite numerous 2D materials have so far been reported as ferromagnetic, developing an air stable and…
Using first-principles calculations, we predict that tunable ferroelectricity can be realized in oxide perovskites with the Grenier structure and ordered oxygen vacancies. Specifically, we show that $R_{1/3}A_{2/3}\mathrm{FeO}_{2.67}$…
A wide variety of applications has inspired great interest in designing new materials and investigating fundamental physics in the ferroelectric field. In the concept of ferroelectricity, the spontaneous polarization is traditionally…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
Ferroelectricity, a hallmark of spontaneous inversion-symmetry breaking, has been a central concept in condensed matter physics and functional materials research, yet recent discoveries are revealing that switchable polarization can emerge…
Exploring the pathways of polarization switching in 2D sliding ferroelectrics with multiple internal interfaces is crucial for understanding the switching mechanism and for enhancing their performance in memory-related applications.…
In the realm of modern materials science and advanced electronics, ferroelectric materials have emerged as a subject of great intrigue and significance, chiefly due to their remarkable property of reversible spontaneous polarization. This…
Using first-principles density functional theoretical analysis, we predict coexisting ferroelectric and semi-metallic states in two-dimensional monolayer of h-NbN subjected to electric field and in-plane strain ($\epsilon$). At strains…
Controlling the crystal structure is a powerful approach for manipulating the fundamental properties of solids. Unique to two-dimensional (2D) van der Waals materials, the control can be achieved by modifying the stacking order through…
The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moir\'e bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at…
Signatures of unconventional superconductivity have been reported in a wide range of van der Waals (vdW) materials. However, their microscopic origin remains unclear due to competing electronic orders, strong spin-orbit coupling, and…
The stacking order and twist angle provide abundant opportunities for engineering band structures of two-dimensional materials, including the formation of moire bands, flat bands, and topologically nontrivial bands. The inversion symmetry…
The interlayer interaction in graphene/boron-nitride heterostructures is studied using density functional theory calculations with the correction for van der Waals interactions. It is shown that the use of the experimental interlayer…
Hexagonal boron nitride (h-BN) is a two dimensional (2D) layered insulator with superior dielectric performance that offers excellent interaction with other 2D materials (e.g. graphene, MoS2). Large-area h-BN can be readily grown on…
Recently, the in-plane thermal transport in van der Waals (vdW) materials such as graphene, hexagonal boron nitride (h-BN), and transition metal dichalcogenides (TMDs) has been widely studied. Whereas, the cross-plane one is far from…
The optical and electronic properties of van der Waals (vdW) heterostructures depend strongly on the atomic stacking order of the constituent layers. This is exemplified by periodic variation of the local atomic registry, known as moire…
Semiconducting ferroelectric materials with low energy polarisation switching offer a platform for next-generation electronics such as ferroelectric field-effect transistors. Ferroelectric domains at symmetry-broken interfaces of transition…
Long-range moire patterns in twisted WSe2 enable a built-in, moire-length-scale ferroelectric polarization that can be directly harnessed in electronic devices. Such a built-in ferroic landscape offers a compelling means to enable…
Energy-efficient fast switching of spin orientations or textures is a core issue of spintronics, which is highly demanded but remains challenging. Different from the mainstream routes based on spin-transfer torque or spin-orbit torque, here…