Using computational modelling methods as density functional theory (DFT) and time-
dependent density functional theory (TD-DFT), the optoelectronic properties of different …

Seven novel organic compounds BHJ-i (i= 1–7) based on carrying 8-alkyl-8H-thieno [2, 3-b]
indole as a donor, thiophene as a bridge and different acceptors were used for bulk …

The alternant polycyclic aromatic hydrocarbon pyrene has photophysical properties that can
be tuned with different donor and acceptor substituents. Recently, a D (donor)‐Pyrene …

Nature offers a wide range of organic dyes with potential as sensitizers in DSSC technology.
Among them, some natural dyes contain a 1, 7-diazaheptamethine system, influencing their …

Context Comparatively, metal-free sensitizers featuring the chalcogen family receive less
attention despite known electronic properties for metal-chalcogenide materials. This work …

The photophysical properties of a series of D-π-A chromophores, where D is represented by
di-or trialkylaniline moiety, π–vinylene, A-quinoxaline, quinoxalinone, quinoline …

In this work, seven organic dyes were designed (M 2–M 7) to have the D-π1-Ai-π2-A
structure from the reference dye M 1, which has the D-π1-π2-A structure. By inserting …

It is well reported that the fused ring acceptor modification can be an effective method for
improving the optoelectronic and photovoltaic properties of organic materials. The addition …

We have used density functional theory (DFT) and time-dependent density functional theory
(TD-DFT) to perform a theoretical study of seven novel small molecules SMi (i= 1–7) …

A first-principles study was performed to assess the potential of MAB 2 (M= Nb, Ta; A= Co,
Ni) ternary borides as friction-resistance cermet. The formation energy, decomposition …