相关论文: Strategies for controlling through-space charge tr…
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…
Metal-organic frameworks (MOFs) symbolize the particular class of hybrid crystalline, nano-porous materials made of either discrete metal ions or clusters with organic linkers. Past studies on MOFs-based materials largely focused on…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
Optimizing energy and charge transport is key in design and implementation of efficient two-dimensional (2D) conductive metal-organic frameworks (MOFs) for practical applications. In this work, for the first time, we investigate the role of…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
The tunability of covalent organic frameworks (COFs) opens opportunities to engineer topological electronic phases, including topological insulators (TIs) and higher-order topological insulators (HOTIs)--materials that host in-gap states…
Metal-organic frameworks (MOFs) are a specific class of hybrid, crystalline, nano-porous materials made of metal-ion-based nodes and organic linkers. Most of the studies on MOFs largely focused on porosity, chemical and structural…
Controlling the transport of thermal energy is key to most applications of metal-organic frameworks. Analyzing the evolution of the effective local temperature, the interfaces between the metal nodes and the organic linkers are identified…
Nanoscale metallic inclusions (NMIs) are commonly observed within oxide scales formed during high-temperature oxidation, revealing the existence of chemical and electronic heterogeneity beyond conventional corrosion theories that assume…
This study leverages density function theory (DFT) accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
Metal-Organic Frameworks (MOFs) have gained much interest due to their intrinsic tunable nature. In this work, we study how linker functionalization modifies the electronic structure of the host MOF, more specifically the MIL-47(V)-R (R=-F,…
General properties of the transport of charge carriers (electrons and holes) in disordered organic materials are discussed. It was demonstrated that the dominant part of the total energetic disorder in organic material is usually provided…
This study delves into the transformation journey of Zr-based Metal-Organic Frameworks (MOFs), focusing on enhancing their mechanical properties and hydrogen storage capacities through doping regulation. MOFs, a versatile class of…
Molecular linkers have emerged as an effective strategy to improve electronic transport properties on solution-processed layered materials via defect functionalization. However, a detailed discussion on the microscopic mechanisms behind the…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
In this work, the transport of tunnel field-effect transistor (TFET) based on vertically stacked hereto-structures from 2D transition metal dichalcogenide (TMD) materials is investigated by atomistic quantum transport simulations. WTe2-MoS2…
One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two-dimensionally in the first few molecular layers near the dielectric interface.…
The search for sustainable alternatives to established materials is a sensitive topic in materials science. Due to their unique structural and physical characteristics, the composition of metal-organic frameworks (MOFs) can be tuned by the…