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Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D)…
Van der Waals materials exhibit naturally passivated surfaces and can form versatile heterostructures, enabling observation of carrier transport mechanisms not seen in three-dimensional materials. Here we report observation of a "band…
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…
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…
Moir\'e superlattices comprised of stacked two-dimensional materials present a versatile platform for engineering and investigating new emergent quantum states of matter. At present, the vast majority of investigated systems have long…
Van der Waals semiconducting magnets exhibit a cornucopia of physical phenomena originating from the interplay of their semiconducting and magnetic properties. However, a comprehensive understanding of how semiconducting processes and…
Van der Waals (vdW) semiconductors have emerged as promising platforms for efficient nonlinear optical conversion, including harmonic and entangled photon generation. Although major efforts are devoted to integrating vdW materials in…
A diabatization method is developed for the approximated description of the photoinduced charge separation/transfer processes in the van der Waals (vdW) heterostructure complex, which is based on the wavefunction projection approach using a…
Two-dimensional heterostructure of WSe2/MoS2 atomic layers has unique piezoelectric characteristics which depends on the number of atomic layer, stacking type, and interlayer interaction size. The van der Waals heterostructure of p- and…
We construct self-similar functions and linear operators to deduce a self-similar variant of the Laplacian operator and of the D'Alembertian wave operator. The exigence of self-similarity as a symmetry property requires the introduction of…
The diversity of 2D materials and their van der Waals (vdW) stacking presents a fertile ground for engineering novel multifunctional materials and quantum states of matter. This permits unique opportunities to tailor the electronic…
Van der Waals layered and 2D materials constitute an extraordinary playground for condensed matter physics, since the strong confinement of wavefunctions to two dimensions supports a diverse set of correlated phenomena. By creating…
In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…
Bandstructure engineering using alloying is widely utilised for achieving optimised performance in modern semiconductor devices. While alloying has been studied in monolayer transition metal dichalcogenides, its application in van der Waals…
Ultrafast charge separation after photoexcitation is a common phenomenon in various van-der-Waals (vdW) heterostructures with great relevance for future applications in light harvesting and detection. Theoretical understanding of this…
We use hybrid functionals and restricted self-consistent GW, state-of-the-art theoretical approaches for quasiparticle band structures, to study the electronic states of delafossite Cu(Al,In)O$_2$, the first p-type and bipolar transparent…
Van der Waals (vdW) crystals are prone to twisting, sliding, and buckling due to inherently weak interlayer interactions. While thickness-controlled vdW structures have attracted considerable attention as ultrathin semiconducting channels,…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit remarkable thermal anisotropy due to their strong intralayer covalent bonding and weak interlayer van der Waals (vdW) interactions. However, accurately modeling their thermal…
Surface reconstruction plays a vital role in determining the surface electronic structure and chemistry of semiconductors and metal oxides. However, it has been commonly believed that surface reconstruction does not occur in van der Waals…