相关论文: Band Alignment in Molecular Devices: Influence of …

We study the dipole formation at the surface formed by -CH3 and -CF3 terminated shortchain alkyl-thiolate monolayers on Au(111). In particular, we monitor the change in work function upon chemisorption using density functional theory…

The application of topology, a branch of mathematics, to the study of electronic states in crystalline materials has had a revolutionary impact on the field of condensed matter physics. For example, the development of topological band…

Although 1-alkanols are widely used as anesthetics and membrane-active agents, the molecular basis of their chain-length-dependent cutoff behavior remains unclear. Here, we perform extensive atomistic molecular dynamics simulations to…

The observation of large E1 strength near threshold in the electromagnetic dissociation of 11Li poses a fundamental question: Is the large E1 strength due to the threshold or is it due to a low lying E1 state? Such molecular cluster states…

The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…

Density-functional theory may be used to predict both the frequency and the dipole moment of the fundamental oscillations of molecular crystals. Suitably polarized photons at those frequencies excite such oscillations. Thus, in principle,…

Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…

The interplay between moir\'e flat bands originating from different valleys can give rise to a variety of exotic quantum phases. In this work, we investigate the electronic properties of twisted mono-bilayer (A-AB) and mono-trilayer (A-ABA)…

Molecules consisting of a donor and an acceptor moiety can exhibit large intrinsic dipole moments. Upon deposition on a metal surface, the dipole may be effectively screened and the charge distribution altered due to hybridization with…

We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111)…

Rigid, cage-like molecules, like diamondoids, show unique self-assembly behavior, such as templating 1-D nanomaterial assembly via pathways that are typically blocked for such bulky substituents. We investigate molecular forces between…

In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…

We report a model that makes it possible to analyze quantitatively the dipole blockade effect on the dynamical evolution of a two two-level atom system driven by an external laser field. The multiple excitations of the atomic sample are…

The emergence of transition metal dichalcogenides (TMDs) as 2D electronic materials has stimulated proposals of novel electronic and photonic devices based on TMD heterostructures. Here we report the determination of band offsets in TMD…

We report equilibrium and non-equilibrium conductance of terphenyl molecules with different anchoring groups including sulfur and nitrogen atom. The corresponding molecules are terphenyl-dithiols(TPDT) and diamino-terphenyl(DATP). The…

Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important issues in molecular electronics. To address these issues,…

The family of moir\'e materials provides a powerful platform for tuning interlayer couplings via the twist angle in systems with large spatial periodicity. In trilayer graphene systems, interlayer couplings at the two interfaces can…

One-dimensional metal-organic chains often possess a complex magnetic structure susceptible to be modified by a alteration of their chemical composition. The possibility to tune their magnetic properties provides an interesting playground…

In this work, we have implemented the Fisher-Lee formalism to couple non-equilibrium Green functions with tight-binding Density Functional to tackle large molecular systems. This method is used to determine the decay constant of a set of…

Equilibrium gels of colloidal particles can be realized through the introduction of a second species, a linker that mediates the bonds between the colloids. A gel forming binary mixture whose linkers can self-assemble into linear chains…