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Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
Oligothiophenes are pi-conjugated semiconducting and fluorescent molecules whose self-assembly properties are widely investigated for application in organic electronics, optoelectronics, biophotonics and sensing. We report here an approach…
Diketopyrrolopyrroles are a popular class of electron-withdrawing unit in optoelectronic materials. When combined with electron donating side-chain functional groups such as thiophenes, they form a very broad class of donor-acceptor…
The electronic structure of short-chain thiophenes (thiophene, 2,2'-bithiophene and 2,2':5',2'-terthiophene) in the gas phase has been investigated by combining the outcomes of Near-Edge X-ray-Absorption Fine-Structure (NEXAFS) and X-ray…
The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…
We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory…
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of…
In recent years, thin-film organic field-effect transistors (OFETs) have begun to be considered as a possible alternative to the hydrogenated amorphous silicon thin-film transistors (a-Si:H TFT's) used in active matrix flat panel displays…
Antiferroelectrics have received blooming interests because of a wide range of potential applications in energy storage, solid-state cooling, thermal switch, transducer, actuation, and memory devices. Many of those applications are the most…
Inorganic-organic interfaces are important for enhancing the power conversion efficiency of silicon-based solar cells through singlet exciton fission (SF). We elucidated the structure of the first monolayers of tetracene (Tc), a SF…
Porous polymeric covalent organic frameworks (COFs) have been under intense synthetic investigation with over 100 unique structural motifs known. In order to realize the true potential of these materials, converting the powders into thin…
Transition metal dichalcogenides (TMDCs) have garnered significant interest in optoelectronics, owing to their scalability and thickness-dependent electrical and optical properties. In particular, thin films of TMDCs could be used in…
The chemical stability of nonfullerene acceptor (NFA) is the Achilles' heel of the research on state-of-the-art organic solar cells (OSC). The fragility of the NFA is essentially due to the weak bond that links the central donor core of the…
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…
The electronic transport of electrons and holes through stacks of $\alpha$,$\ome ga$-dicyano-$\beta$,$\beta$'-dibutyl- quaterthiophene (DCNDBQT) as part of a nov el organic ferroic field-effect transistor (OFFET) is investigated. The novel…
The optical and electronic properties of the {\alpha}-SiTe, {\beta}-SiTe, and RX-SiTe_2 are investigated. A detailed analysis of electronic properties is done using standard density functional theory (DFT) and hybrid functional (HSE06)…
Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…
A few years ago, by means of first-principles calculations, Enyashin et al.(2011) proposed several novel monolayers of carbon containing rings other than hexagons. One of those monolayers containing tetragons and octagons was investigated…
The optical properties of pentacene (PEN) and perfluoropentacene(PFP) thin films on various SiO2 substrates were studied using variable angle spectroscopic ellipsometry. Structural characterization was performed using X-ray reflectivity and…
The optical and electronic properties of crystalline Li2TeO3, which is a tellurite glass, is studied in the framework of density functional theory (DFT) implemented software SIESTA. The material has monoclinic symmetrized structure and the…