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Electronic and topological properties of materials are derived from the interplay between crystalline symmetry and dimensionality. Simultaneously introducing 'forbidden' symmetries via quasiperiodic ordering with low-dimensionality into a…
Weyl semimetals, such as $TaIrTe_{4}$, characterized by their unique band structures and exotic transport phenomena, have become a central focus in modern electronics. Despite extensive research, a systematic understanding of the impact of…
Engineering optical properties, such as luminescence purity and charge transfer, is crucial for harnessing the application potential of atomically thin transition metal dichalcogenides (TMDCs). While electrostatic gating is widely applied…
The interlayer quasi-chemical-bonding (QCB) interactions of two-dimensional (2D) layered materials promote the research field of interlayer-engineering and cause interlayer charge density redistributions (ICDRs). The ICDRs have been…
Next-generation electronics calls for new materials beyond silicon for increased functionality, performance, and scaling in integrated circuits. Carbon nanotubes and semiconductor nanowires are at the forefront of these materials, but have…
Two-dimensional (2D) materials viz. transition metal dichalcogenides (TMD) and transition metal oxides (TMO) offer a platform that allows creation of heterostructures with a variety of properties. The optoelectronic industry has observed an…
On-surface metal porphyrins can undergo electronic and conformational changes that play a crucial role in determining the chemical reactivity of the molecular layer. Therefore, understanding those properties is pivotal for the design and…
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…
Pentacene has been used widely in organic devices, and the interface structure between pentacene and a substrate is known to significantly influence device performances. Here we demonstrate that molecular ordering of pentacene on graphene…
We investigate the resonant optical response of single material-anisotropic nanoparticles (NPs) of molybdenum disulfide (MoS$_2$) and their two-dimensional arrays (metasurfaces) irradiated by plane waves of the telecomunication optical…
In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…
We apply high-throughput DFT calculations and symbolic regression to hybrid inorganic/organic interfaces with the intent to extract physically meaningful correlations between the adsorption-induced work function modifications and the…
Twisted bilayer transition metal dichalcogenides, such as MoTe$_2$, provide a versatile platform for exploring correlated topological phases. This work investigates the interplay of perpendicular magnetic and electric fields in tuning the…
High quality electrical contact to semiconducting transition metal dichalcogenides (TMDCs) such as $MoS_2$ is key to unlocking their unique electronic and optoelectronic properties for fundamental research and device applications. Despite…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
The understanding of various types of disorders in atomically thin transition metal dichalcogenides (TMDs), including dangling bonds at the edges, chalcogen deficiencies in the bulk, and charges in the substrate, is of fundamental…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…
Two-dimensional lateral heterojunctions are basic components for low-power and flexible optoelectronics. In contrast to monolayers, devices based on few-layer lateral heterostructures could offer superior performance due to their lower…
The adsorption of carbon-conjugated molecules represents an established route to tune the electronic and optical properties of transition metal dichalcogenide (TMDC) monolayers. Here, we demonstrate from first principles that such a…