Related papers: Constrained-search density functional study of qua…
Poor electrical conductivity and large volume expansion during repeated charge and discharge is what has characterized many battery electrode materials in current use. This has led to 2D materials, specifically multi-layered 2D systems,…
We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular…
An efficient computational methodology is used to explore charge transport properties in chemically-modified (and randomly disordered) graphene-based materials. The Hamiltonians of various complex forms of graphene are constructed using…
Electronic and transport properties of bilayer heterostructure under light irradiation are of fundamental interest to improve functionality of optoelectronic devices. We theoretically study the modification of transport properties of…
Oxide heterostructures are versatile platforms with which to research and create novel functional nanostructures. We successfully develop one-dimensional (1D) quantum-wire devices using quantum point contacts on MgZnO/ZnO heterostructures…
Van der Waals heterostructures formed by stacking of various two-dimensional materials are promising in electronic applications. However, the performances of most reported electronic devices based on van der Waals heterostructures are far…
Is it feasible to alter the ground state properties of a material by engineering its electromagnetic environment? Inspired by theoretical predictions, experimental realizations of such cavity-controlled properties without optical excitation…
We present first principles study of thermoelectric transport properties of sandwiched heterostructure of Graphene (G)/hexagonal Boron Nitride (BN)/G, based on Boltzmann transport theory for band electrons using the bandstructure calculated…
Two-dimensional (2D) van der Waals semiconductors represent the thinnest, air stable semiconducting materials known. Their unique optical, electronic and mechanical properties hold great potential for harnessing them as key components in…
Spatial confinement and manipulation of charged carriers in semiconducting nanostructures are essential for realizing quantum electronic devices. Gate-defined nanostructures made of two-dimensional (2D) semiconducting transition metal…
This work investigates the quantum transport in a narrow constriction acted upon by a finite-range transversely polarized time-dependent electric field. A generalized scattering-matrix method is developed that has incorporated a…
We used the binding energy-bond-charge model to study the atomic bonding and electrical properties of the two-dimensional graphene/BN van der Waals heterostructure. We manipulated its atomic bonding and electrical properties by…
Moir\'e superlattices enable engineering of correlated quantum states through tunable periodic potentials, where twist angle controls periodicity but dynamic potential strength modulation remains challenging. Here, we develop a…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions. We consider a model single-molecule nanojunction in the presence of two kinds of electron-vibron interactions.…
We present a detailed numerical study of the electronic transport properties of bilayer and trilayer graphene within a framework of single-electron tight-binding model. Various types of disorder are considered, such as resonant (hydrogen)…
Surface enhanced Raman spectroscopy (SERS) is a precise and non-invasive analytical technique that is widely used in chemical analysis, environmental protection, food processing, pharmaceutics, and diagnostic biology. However, it is still a…
Van der Waals heterostructures are at the forefront in materials heterostructure engineering, offering the ultimate control in layer selectivity and capability to combine virtually any material. Hexagonal boron nitride (hBN), the most…
We study spin transport in a fully hBN encapsulated monolayer-graphene van der Waals (vdW) heterostructure, at room temperature. A top-layer of bilayer-hBN is used as a tunnel barrier for spin-injection and detection in graphene with…
We have studied the quantum transport in a narrow constriction acted upon by a finite-range longitudinally polarized time-dependent electric field. The electric field induces coherent inelastic scatterings which involve both intra-subband…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…