相关论文: Identifying Highly Deformable van der Waals Layere…
Two-dimensional (2D) crystals, such as graphene and transition metal dichalcogenides (TMDs), present a collection of unique and complementary optoelectronic properties. Assembling different 2D materials in vertical heterostructures enables…
Quantum computers can potentially achieve an exponential speedup versus classical computers on certain computational tasks, as recently demonstrated in systems of superconducting qubits. However, these qubits have large footprints due to…
Two-dimensional (2D) topological superconductors are highly desired because they not only offer opportunities for exploring novel exotic quantum physics, but also possesses potential applications in quantum computation. However, there are…
The field of two-dimensional (2D) materials has expanded to multilayered systems where electronic, optical, and mechanical properties change-often dramatically-with stacking order, thickness, twist, and interlayer spacing [1-5]. For…
The screening of novel materials is an important topic in the field of materials science. Although traditional computational modeling, especially first-principles approaches, is a very useful and accurate tool to predict the properties of…
Ternary chalcogenides, having large crystalline unit cell and van der Waal stacking of layers, are expected to be poor thermal conductors and good thermoelectric (TE) materials. We are reporting that layered Bi4GeTe7, with alternating…
Twisted vdW quantum materials have emerged as a rapidly developing field of 2D semiconductors. These materials establish a new central research area and provide a promising platform for studying quantum phenomena and investigating the…
Emerging two-dimensional transition metal dichalcogenides (TMDCs) offer a promising platform for on-chip integrated photonics because of their unique optical and electronic properties. Their naturally passivated surfaces make them highly…
The promise of high-density and low-energy-consumption devices motivates the search for layered structures that stabilize chiral spin textures such as topologically protected skyrmions. At the same time, layered structures provide a new…
The thermoelectric properties of distorted bismuth (110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons. To accurately predict the electronic and…
In this work, we have proposed a data-driven screening framework combining the interpretable machine learning with high-throughput calculations to identify a series of metal oxides that exhibit both high-temperature tolerance and high power…
Ultrathin layers of semiconducting molybdenum disulfide (MoS2) offer significant prospects in future electronic and optoelectronic applications. Although an increasing number of experiments bring light into the electronic transport…
Understanding the physics underlying energy dissipation is necessary for the effective thermal management of devices based on two-dimensional (2D) materials and requires insights into the interplay between heat generation and diffusion in…
Stacking and twisting 2D van der Waals (vdW) layers have become versatile platforms to tune electron correlation. These platforms rely on exfoliating vdW materials down to a single and few vdW layers. We calculate the intrinsic…
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density…
Layered van der Waals tellurides reveal topologically non-trivial properties that give rise to unconventional magneto-transport phenomena. Additionally, their semimetallic character with high mobility makes them promising candidates for…
Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…
The charge, spin, and composition degrees of freedom in high-entropy alloy endow it with tunable valence and spin states, infinite combinations and excellent mechanical performance. Meanwhile, the stacking, interlayer, and angle degrees of…
The exfoliation energy - quantifying the energy required to extract a two-dimensional (2D) sheet from the surface of a bulk material - is a key parameter determining the synthesizability of 2D compounds. Here, using ab initio calculations,…
Van der Waals (vdW) layered materials have rather weaker interlayer bonding than the intra-layer bonding, therefore the exfoliation along the stacking direction enables the achievement of monolayer or few layers vdW materials with emerging…