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Silicene is a two-dimensional material, which is composed of a single layer of silicon atoms with sp2-sp3 mixed hybridization. The sp2-sp3 mixed hybridization renders silicene excellent reactive ability, facilitating the chemical…
The industrial standard copper (Cu) interconnects face a substantial resistivity increase at thinner linewidths, posing a well-known challenge to limit overall device performance. To address this issue, we have evaluated the potential…
This study reports first synthesis of MXene-derived co-existing phases. New family of two-dimensional materials such as Ti3C2 namely MXene, having transition metal forming hexagonal structure with carbon atoms have attracted tremendous…
In strongly correlated oxides, heterointerfaces, manipulating the interaction, frustration, and discontinuity of lattice, charge, orbital, and spin degrees of freedom, generate new possibilities for next generation devices. In this study,…
Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce MOFFlow, the first deep generative model tailored for MOF…
Silicon-organic hybrid (SOH) electro-optic (EO) modulators combine small footprint with low operating voltage and hence low power dissipation, thus lending themselves to on-chip integration of large-scale device arrays. Here we demonstrate…
We report on a combined scanning tunneling microscopy (STM) and density functional theory (DFT) based investigation of Co atoms on Ge(111)2x1 surfaces. When deposited on cold surfaces, individual Co atoms have a limited diffusivity on the…
Projection-based embedding offers a simple framework for embedding correlated wavefunction methods in density functional theory. Partitioning between the correlated wavefunction and density functional subsystems is performed in the space of…
Luminescent metal-organic frameworks (LMOFs) are promising materials for organic light-emitting diode (OLED) alternatives to silicate-based LEDs due to their tuneable structure and programmability. Yet, the 3D nature of LMOFs creates…
Organic semiconductors have potentials for a broad range of applications; however, it is difficult to be integrated with traditional inorganic material to meet the need of further application. Based on low-temperature silicon nitride (SiNx)…
Covalent functionalization is a way to tune the electrochemical properties of hexagonal boron nitride (h-BN) monolayers. The wide band gap insulator h-BN may become metallic conductor upon functionalization with strong oxidants, such as…
Two-dimensional (2D) semiconductors have been suggested both for ultimately-scaled field-effect transistors (FETs) and More-than-Moore nanoelectronics. However, these targets can not be reached without accompanying gate insulators which are…
Boson condensation in topological quantum field theories (TQFT) has been previously investigated through the formalism of Frobenius algebras and the use of vertex lifting coefficients. While general, this formalism is physically opaque and…
The potential to utilize metal-organic frameworks as a replacement for rare earth materials as well as in technological applications has prompted increased interested in this material class. The simulation of organic materials, including…
Amorphous metal-organic frameworks are an important emerging materials class that combine the attractive physical properties of the amorphous state with the versatility of metal-organic framework (MOF) chemistry. The structures of amorphous…
The rational assembly of monomers, in principle, enables the design of a specific periodicity of polymeric frameworks, leading to a tailored set of electronic structure properties in these solid-state materials. The further development of…
In recent years, hybrid organic-inorganic metal halides have been at the forefront of materials research. Typically, the functional (e.g., optoelectronic) properties of hybrid halides are derived from the inorganic structural part, whereas…
Two dimensional materials are important for electronics applications. A natural way for electronic structure engineering on two dimensional systems is on-plane chemical functionalization. Based on density functional theory, we study the…
Achieving large-area uniform two-dimensional (2D) metal-organic frameworks (MOFs) and controlling their electronic properties on inert surfaces is a big step towards future applications in electronic devices. Here we successfully fabricated…
MXenes are technologically interesting 2D materials that show potential in numerous applications. The properties of the MXenes depend at large extent on the selection of elements that build the 2D MX-layer. Another key parameter for tuning…