While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

Today where everybody is using a large variety of electronic devices such as notebook and
tablet computers, smart phones, digital cameras, MP3 players, flat panel TVs, as well as …

The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

The development of halide perovskite semiconductors led to various technological
breakthroughs in optoelectronics, in particular in the areas of photovoltaics and light-emitting …

Crystalline thin films of organic semiconductors are a good candidate for field effect
transistor (FET) materials in printed electronics. However, there are currently two main …

The field of organic electronics has been prolific in the last couple of years, leading to the
design and synthesis of several molecular semiconductors presenting a mobility in excess of …

Charge transport in crystalline organic semiconductors is intrinsically limited by the
presence of large thermal molecular motions, which are a direct consequence of the weak …

Using density functional theory coupled with Boltzmann transport equation with relaxation
time approximation, we investigate the electronic structure and predict the charge mobility …

We summarize our recent progresses in developing first-principles methods for predicting
the intrinsic charge mobility in carbon and organic nanomaterials, within the framework of …

The charge mobility of molecular semiconductors is limited by the large fluctuation of
intermolecular transfer integrals, often referred to as off-diagonal dynamic disorder, which …