相关论文: The XPS peak structure of condensed aromatic anhyd…

The perylene-3,4,9,10-tetracarboxylic-dianhydride (PTCDA) and 1,4,5,8-naphthalene-tetracaboxylic-dianhydride (NTCDA) are planar pi-stacking organic molecules that have been shown to be excellent model compounds for studying the growth and…

The PTCDA (3,4,9,10-Perylene-tetracarboxylic dianhydride) and the NTCDA (1,4,5,8-Naphtalenetetracarboxylic dianhydride) are aromatic, stable, planar and highly symmetric with unusual electrical properties. The PTCDA is a semiconductor…

The properties of Shockley-type interface states between $\pi$-conjugated organic molecular layers and metal surfaces are investigated by time-resolved two-photon photoemission experiments and density functional theory. For perylene- and…

The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected…

The electronic polarization energies, P = (P+) + (P-), of a PTCDA (perylenetetracarboxylic acid dianhydride) cation and anion in a crystalline thin film on a metallic substrate are computed and compared with measurements of the PTCDA…

Amino acids are essential to all life. However, our understanding of some aspects of their intrinsic structure, molecular chemistry, and electronic structure is still limited. In particular the nature of amino acids in their crystalline…

The broad use of organic semiconductors for optoelectronic applications relies on quantitative understanding and control of their spectroscopic properties. Of paramount importance are the transport gap - the difference between ionization…

Bulk hybride halide perovskites are governed by significant Rashba and Dresselhaus splitting. This indicates that such effects will not only affect their optoelectronic properties but also those of their two dimensional layered relatives.…

We report LDA calculated band structure, densities of states and Fermi surfaces for recently discovered Pt-pnictide superconductors APt3P (A=Ca,Sr,La), confirming their multiple band nature. Electronic structure is essentially three…

The influence of hydride exposure on previously unreported self-assembled InP(As) nanostructures is investigated, showing an unexpected morphological variability with growth parameters, and producing a large family of InP(As) nanostructures…

Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH3NH3PbI3 with a…

This study investigates the impacts of structure and composition on the optical and electronic properties of a series of pyridinium-based bismuth iodide complexes. Organic substrates with various functional groups, such as 4-aminopyridine…

Aromatic $\pi$-stacking interactions play an important role in both natural and artificial systems, influencing processes such as charge separation in photosynthesis and charge transport in organic semiconductors. Controlling the geometry…

Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…

The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride (NTCDA) molecule on the Ag(110) surface is elucidated on the basis of extensive density functional theory calculations. This molecule, together with its…

It has been long known that numerous halide and oxide perovskites can have non-ideal octahedra, showing tilting, rotation, and metal atom displacements. It has also been known that compounds that have at low temperatures a single structural…

The late growth stages and the post-growth diffusion of crystalline organic thin films have been investigated for 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) on Ag(111), a model system in organic epitaxy. In situ x-ray measurements…

We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory.…

A better understanding of the optical properties of a device structure characterized by a random arrangement of materials with different dielectric properties at a length scale comparable to the wavelength of light is crucial for the…

In the present paper we present ways to modulate the periodic transmission peaks arising in disordered one dimensional photonic structures with hundreds of layers. Disordered structures in which the optical length nd (n is the refractive…