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Integration of two-dimensional (2D) van der Waals (vdWs) materials with non-2D materials to realize mixed-dimensional heterostructures has potential for creating functional devices beyond the reach of existing materials and has long been a…
Optical measurements under externally applied stresses allow us to study the materials' electronic structure by comparing the pressure evolution of optical peaks obtained from experiments and theoretical calculations. We examine the…
We show the effect of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb$_2$C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For the…
MXenes, a family of 2D transition metal compounds, have emerged as promising materials due to their unique electronic properties and tunable surface chemistry. However, the translation of these nanoscale properties into macroscopic devices…
We systematically investigate the electronic structure, magnetism and high-temperature superconductivity (SC) in the multi-layer octagraphene and octagraphite (bulk octagraphene). A tight binding model is used to fit the electronic…
Surface Engineering in two-dimensional(2D) materials has turned out to be an useful technique to improve their functional properties. By designing Janus compounds MM$^{\prime}$C in MXene family of compounds M$_{2}$C where the two surfaces…
The transition-metal dichalcogenides (TMD) MoS2 and WS2 show remarkable electromechanical properties. Strain modifies the direct band gap into an indirect one, and substantial strain even induces an semiconductor-metal transition. Providing…
Two-dimensional transition metal dichalcogenides (MX$_2$) vacancy formation energetics is extensively investigated. Within an ab-initio approach we study the MX$_2$ systems, with M=Mo, W, Ni, Pd and Pt, and X=S, Se, and Te. Here we classify…
Heavy fermion systems, traditionally realized in rare-earth compounds with limited tunability, have hindered systematic exploration of correlated quantum phenomena. Here, we introduce a general strategy for engineering heavy fermions in…
We have performed a detailed high-resolution electron spectroscopic investigation of NiS$_2$ and related Se-substituted compounds NiS$_{2-x}$Se$_x$, which are known to be gapped insulators in the bulk at all temperatures. A large spectral…
Semiconductor heterostructures provide a powerful platform for the engineering of excitons. Here we report the excitonic properties of two-dimensional (2D) heterostructures that consist of monolayer MoS2 and WS2 stacked epitaxially or…
Intrinsic electron- and hole-phonon interactions are investigated in monolayer transition metal dichalcogenides MX$_2$ (M=Mo,W; X=S,Se) based on a density functional theory formalism. Due to their structural similarities, all four materials…
The electronic structure change of NiS$_{2-x}$Se$_x$ as a function of Se concentration $x$ has been studied by Ni $L$-edge X-ray absorption spectroscopy (XAS). The XAS spectra show distinct features in Ni $L_3$ edge, indicating whether the…
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing density functional theory (DFT) calculations. We develop a procedure for…
Heterostructures made by stacking different materials on top of each other are expected to exhibit unusual properties and new phenomena. Interface of the heterostructures plays a vital role in determining their properties. Here, we report…
Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…
We investigate flexoelectricity in MXene monolayers from first principles. Specifically, we compute the transverse flexoelectric coefficients of 126 MXene monolayers along their two principal directions using Kohn-Sham density functional…
The individual building blocks of van der Waals (vdW) heterostructures host fascinating physical phenomena, ranging from ballistic electron transport in graphene to striking optical properties of MoSe2 sheets. The presence of bonded and…
Van der Waals heterostructures have recently emerged as an exciting platform for investigating the effects of strong electronic correlations, including various forms of magnetic or electrical orders. Here, we perform an unbiased exact…
Vertical van der Waals (vdW) heterostructures consisting of graphene (Gr) and transition metal dichalcogenides (TMDs) have created a fascinating platform for exploring optical and electronic properties in the two-dimensional limit. Previous…