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Built-in electric fields across heterojunctions between semiconducting materials underpin the functionality of modern device technologies. Heterojunctions between semiconductors and epitaxially grown crystalline oxides provide a rich…
Transition-metal (TM) atom-functionalized nanomaterials are promising candidates for hydrogen storage due to their ability to adsorb multiple hydrogen molecules through Kubas interactions. However, achieving efficient hydrogen desorption at…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
Room-temperature ferromagnetism (RTFM) exhibited by nanostructured two-dimensional semiconductors for spintronics applications is a fascinating area of research. The present work reports on the correlation between the electronic structure…
Inhomogeneous dynamical mean-field theory is employed to calculate the vertex-corrected electronic charge transport for multilayered devices composed of semi-infinite metallic lead layers coupled through a strongly correlated material…
Understanding charge transfer at oxide interfaces is crucial for designing materials with emergent electronic and magnetic properties, especially in systems where strong electron correlations and spin-orbit coupling coexist.…
Controlling extra charge carriers is pivotal in manipulating electronic, optical, and magnetic properties of various two-dimensional (2D) materials. Nonetheless, the ubiquitous hole doping of 2D materials in the air and acids has been…
Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied…
Charge transfer in oxide heterostructures can be tuned to promote emergent interfacial states, and accordingly, has been the subject of intense study in recent years. However, accessing the physics at these interfaces, which are often…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
We assess the capabilities of hydrodynamic density functional theory (DFT) to predict mass transfer across vapor-liquid interfaces by studying the response of an initially equilibrated pure component vapor-liquid system to the localized…
Physics based numerical simulation has been carried out to probe the sub-gap density of states (DOS) and underlying electron transport properties of amorphous oxide based thin film transistors (TFTs). The DOS model of TFTs consists of…
Recent nuclear magnetic resonance measurements on isotope engineered double walled carbon nanotubes (DWCNTs) surprisingly suggest a uniformly metallic character of all nanotubes, which can only be explained by the interaction between the…
In dense systems composed of numerous nanoparticles, direct simulations of near-field radiative heat transfer (NFRHT) require considerable computational resources. NFRHT for the simple one-dimensional nanoparticle chains embedded in a…
Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…
Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…
Correlation-driven metal-insulator transitions and temperature-driven quantum-coherent-to-incoherent crossovers in correlated electron systems underpin the doping, temperature and frequency-resolved evolution of physical responses.…
Point defect engineering is widely used to tailor the electronic and transport properties of complex oxides, yet its influence on dislocation plasticity remains poorly understood. Here, we establish how donor (Nb) doping modifies…
The studies of the nonlinear optical (NLO) properties of the transition metal dichalcogenides (TMDs) coupled with photoactive particles, plasmonic nanocavities, waveguides, and metamaterials remain in their infancy. This study investigates…
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…