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 …

2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their
doped boron (B@ MoS2-QD), nitrogen (N@ MoS2-QD), phosphorus (P@ MoS2-QD), and …

The carrier mobility for carbon electronic materials is an important parameter for
optoelectronics. We report here some recently developed theoretical tools to predict the …

Tin‐based perovskite solar cells (TPSCs) are attracting intense research interest due to their
excellent optoelectric properties and eco‐friendly features. To further improve the device …

Using first-principles calculations and deformation potential theory, we investigate the
intrinsic carrier mobility (μ) of monolayer MoS2 sheet and nanoribbons. In contrast to the …

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 …

Motivated by the recent experimental synthesis of two-dimensional semiconducting film
PdSe2, we investigate the electronic and thermal transport properties of PdSe2 monolayer …

By using the full potential linearized augmented plane wave (FP-LAPW) method, the
electronic properties of the layered BaAgChF (Ch= S, Se, Te) were investigated. Both the …

First-principles density functional theory coupled with deformation potential calculations
indicate a strong width-dependent carrier mobility: for an armchair graphene ribbon whose …