相关论文: First-principles quantum transport modeling of the…

Zigzag phosphorene nanoribbons have quasi-flat band edge modes entirely detached from the bulk states. We analytically study the electronic transport through such edge states in the presence of a localized defect for semi-infinite and…

We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…

Electronic transport properties in armchair shaped edges graphene nanoribbons (AGNRs) doped various impurities have been simulated by the non-equilibrium Green's function approach combined with the first principle calculation based on the…

This comprehensive study investigates charge transport through the multiple end zigzag edge states of finite-size armchair graphene nanoribbons/boron nitride nanoribbons (n-AGNR/w-BNNR) junctions under a longitudinal electric field, where n…

We present the first principle calculations of the electrical properties of graphene sheet/h-BN heterojunction(GS/h-BN) and 11-armchair graphene nanoribbon heterojunction(11-AGNR/h-BN), which were carried out using the density functional…

Single-molecule biosensing, with a promise of being applied in protein and DNA sequencing, could be achieved using tunneling current approach. Electrode-molecule-electrode tunneling current critically depends on whether molecular levels…

Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…

Several models of thermionic energy nanoconverters have been proposed to study the transport phenomena that take place in electronic devices. For example, in resonant tunneling junctions those phenomena are manifested through the…

In this thesis we showed that Non-equilibrium Green's Function Perturbation Theory (NEGF) is really the overarching perturbative transport theory. This is shown in great detail by using NEGF as a starting point and developing in 3…

We put forward a first-principle NonEquilibrium Green's Function (NEGF) approach to calculate the transient photoabsorption spectrum of optically thin samples. The method can deal with pump fields of arbitrary strength, frequency and…

Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…

Thermoelectric materials, which can convert waste heat to electricity or be utilized as solid-state coolers, hold promise for sustainable energy applications. However, optimizing thermoelectric performance remains a significant challenge…

We present quantum simulations of carbon nanotube field-effect transistors (CNT-FETs) based on top-gated architectures and compare to electrical characterization on devices with 15 nm channel lengths. A non-equilibrium Green's function…

Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present…

We demonstrate a new class of molecules for exceptional performance in molecular electronics and spintronics. Phenalenyl-based radicals are stable radicals whose electronic properties can be tuned readily by heteroatom substitution. We…

We study the electron transport through a graphene nanoribbon-superconductor junction. Both zigzag and armchair edge graphene nanoribbons are considered, and the effects of the magnetic field and disorder on the transport property are…

We review experimental and theoretical results on thermal transport in semiconductor nanostructures (multilayer thin films, core/shell and segmented nanowires), single- and few-layer graphene, hexagonal boron nitride, molybdenum disulfide…

Introducing hierarchical disorder from multiple defects into materials through nanostructuring is one of the most promising directions to achieve extremely low thermal conductivities and thus improve thermoelectric performance. The success…

Metal-string complexes in the quasi-1D framework may play an important role in molecular electronics by serving not only as nanoscale interconnects but also as active functional elements for nanoelectronic devices. However, because of the…

Comprehensive understanding of thermal transport in nanostructured materials needs large scale simulations bridging length scales dictated by different physics related to the wave versus particle nature of phonons. Yet, available…