Hole‐transporting layers (HTLs) are an essential component in inverted, p–i–n perovskite
solar cells (PSCs) where they play a decisive role in extraction and transport of holes …

Among the several approaches for harnessing solar energy and converting it into electricity,
dye-sensitized solar cells (DSSCs) represent one of the most promising methods for future …

This study builds upon the success achieved from commercial self-assembled monolayers
(SAMs), such as Me-4PACz, by replacing its flexible butyl linker with a conjugated …

The rapid rise of perovskite solar cells (PSCs) is increasingly limited by the available charge-
selective contacts. This work introduces two new hole-selective contacts for p–i–n PSCs that …

The continuous increase of the world's population, together with the substantial
development of industry has brought about imperious demand for larger energy …

Arylamine organic dyes with donor (D), π-bridge (π) and acceptor (A) moieties for dye-
sensitized solar cells (DSCs) have received great attention in the last decade because of …

Perovskite solar cells (PSCs) have demonstrated rapid progress in their power conversion
efficiencies (PCEs)—from 3.8% in 2009 to 25.7% in 2022—and they have received …

Driven by growing concerns for environmental and energy issues, interest in semiconductor-
based heterogeneous photocatalysis has increased considerably over the last decades …

As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …