A D-A-d-type hole transport material (HTM) was chosen for perovskite solar cells (PSCs) based on dicyanofluoranthene core with meta-methoxyl substitutions (BTF6) and different substitutes were introduced onto the fluoranthene of BTF6 instead cyano (CN) groups. The optical emission absorption spectra, reorganization energy, stability, solubility, mobility examined using density functional theory...

Plasmonic metal nanoparticles offer an interesting alternative to traditional heterogeneous catalytic processes due their ability harness energy from light. While plasmonic photocatalysis is a well-known phenomenon, the exact mechanism of these reactions still debated. Understanding precise workings plasmon-driven crucial for rational design novel structures. Here, we utilize real-time, time-de...

In the present work reaction of hydrazone ligand with AuCl3 was investigated. The that could be obtained by condensation Thiosemicarbazide p-diaminobenzaldehyde belong to class mononegative or binegative bidentate ligands. structure prepared samples has been defined infrared spectroscopy, elemental analyzes, 1H-13C NMR, SEM, and Powder XRD techniques. is in both solid liquid states thione form....

A series of tetraphenylporphyrins appended at the β-pyrrolic position with an ethynylphenylene- or ethynylpyridine-substituent have been subjected to spectroscopic and density functional theory (DFT) analyses. The mean absolute deviation between corresponding experimental and DFT-derived vibrational spectra is up to 10.2 cm(-1), suggesting that the DFT B3LYP/6-31G(d) method provides an accurate...

Abstract The current study examined a series of 1,3,5-tris (diphenylamino) benzene derivatives used as hole transport materials in perovskite solar cells (HTM1-HTM9). All calculations were performed utilizing the density functional theory (DFT) and TD/DFT procedures at B3LYP/6-311G level. ground state geometry, frontier molecular orbital (FMO), photoelectric properties reorganization energies a...

The DFT approach of Becke's three-parameter compound (B3LYP) was employed in all studies triphenylamine (TPA) molecules as a donor (D) for solar cell applications this work.

Excitation energies, oscillator strengths, and vacuum-ultraviolet/deep-ultraviolet absorption spectra were calculated for nerve agents, such as sarin, soman, VX, tabun, mustard gas, and analogs. We used time-dependent density functional theory (TD-DFT) methods that included B3LYP combined with basis sets of cc-pVDZ and cc-pVTZ, and ωB97XD with cc-pVTZ. The vertical ionization energies were also...