相关论文: Calculated optical properties of BTTzR donor molec…
To search for high-efficiency narrow-band donor materials to improve the short-circuit current density ($J_{sc}$) of organic solar cells, a series of small molecules based in Bodipy-Triphenylamine were characterized using density functional…
Dibenzoterrylene (DBT) has garnered interest as a potential single photon source (SPS). To have a better grasp of any possible limitations of using DBT for this application, a better understanding of its optical properties is needed. We use…
Lewis acids like tris(pentafluorophenyl)borane (BCF) offer promising routes for efficient $p$-doping of organic semiconductors. The intriguing experimental results achieved so far call for a deeper understanding of the underlying doping…
Solar cells based on organic compounds are a proven emergent alternative to conventional electrical energy generation. Here, we provide a computational study of power conversion efficiency optimization of BODIPY-derivatives by means of…
A series of donor-acceptor-donor (D-A-D) structured small-molecule compounds, with 3,3'-(ethane-1,2-diylidene)bis(indolin-2-one) (EBI) as a novel electron acceptor building block coupled with various electron donor end-capping moieties…
The theoretical design of donor chromophores based on triphenylamine and 2-(1,1-dicyanomethylene)rhodanine (\textbf{DCRD-DCRD-2}) is proposed through structural adaptation with several molecular bridges derived from thiophene that can be…
Push-Pull functional compounds consisting of dicyanorhodanine derivatives have attracted a lot of interest because their optical, electronic, and charge transport properties make them useful as building blocks for organic photovoltaic…
In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials that exhibit remarkable ferroelectric and photoelectric properties. Notwithstanding the considerable…
Stable luminescent pi-radicals with doublet emission have aroused a growing interest for functional molecular materials. We have demonstrated a neutral pi-radical dye (4-N-carbazolyl-2,6-dichlorophenyl)bis(2,4,6-trichlorophenyl)-methyl…
Benzobisthiadiazoles (BBTs) are promising organic semiconductors for applications in field effect transistors and solar cells, since they possess a strong electron-accepting character. Thereby the electronic structure of organic/metal…
The absorption performance in the BiFeO$_3$/TiO$_2$ bilayer film prepared by simple sol-gel method has been significantly improved in the ultraviolet and visible-light region, comparing with BiFeO$_3$ and TiO$_2$ films. Terahertz-radiation…
A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) have been investigated using density functional theory (DFT) based on the full-potential linearized augmented plane wave orbital (FP-LAPW) method, as implemented…
Organic/inorganic donor-acceptor interfaces are gaining growing attention in organic photovoltaic applications as each component of the interface offers unique attributes. Here we use hybrid-density functional theory to examine the…
This study delves into the enhancement of two-photon absorption (2PA) properties in diazaacene-bithiophene derivatives through a synergistic approach combining theoretical analysis and experimental validation. By investigating the…
Molecular systems containing donor-bridge-acceptor sites or molecular antennas constitute promising candidates for organic photovoltaic device implementation. Photo-induced electron transfer in multi-chromophore molecular systems is defined…
Quantum dot sensitized solar cells are among the new generations of solar cells that have attracted much attention. Theoretical and simulation studies have predicted high efficiency for these cells so that in the future, these cells could…
To elucidate low-frequency vibrational modes, we investigate a benzoxazolium--coumarin (BCO+) donor-pi-acceptor derivative using transmission terahertz time-domain spectroscopy (THz-TDS). The retrieved complex refractive index reveals…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
Donor-acceptor type compounds are an important category of organic materials that show properties suitable for light emission applications. To achieve a full understanding of the mechanism of thermally activated delayed fluorescence (TADF)…
We design photonic structures embedding different functional molecular systems of photochromic switching and lasing. We study the light absorption of two photochromic molecules and of 4,4'-bis[(N-carbazole)styryl]biphenyl (BSB-Cz) with…