Band alignment of semiconductors from density-functional theory and many-body perturbation theory
The band lineup, or alignment, of semiconductors is investigated via first-principles
calculations based on density functional theory (DFT) and many-body perturbation theory …
calculations based on density functional theory (DFT) and many-body perturbation theory …
Understanding quantum confinement of charge carriers in layered 2D hybrid perovskites
Layered hybrid organic perovskites (HOPs) structures are a class of low‐cost two‐
dimensional materials that exhibit outstanding optical properties, related to dielectric and …
dimensional materials that exhibit outstanding optical properties, related to dielectric and …
Modeling with hybrid density functional theory the electronic band alignment at the zinc oxide–anatase interface
JC Conesa - The Journal of Physical Chemistry C, 2012 - ACS Publications
The band alignment at semiconductor interfaces can be theoretically computed using
periodic slab models together with hybrid functional density functional theory methods in …
periodic slab models together with hybrid functional density functional theory methods in …
Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals and
To assess the accuracy of hybrid functional and many-body GW methods, we study the band
offsets for a set of lattice-matched semiconductor heterojunctions, including AlAs/GaAs …
offsets for a set of lattice-matched semiconductor heterojunctions, including AlAs/GaAs …
The nature of interfaces and charge trap** sites in photocatalytic mixed-phase TiO2 from first principles modeling
Mixed phase rutile/anatase catalysts show increased reactivity compared with the pure
phases alone. However, the mechanism causing this effect is not fully understood. The …
phases alone. However, the mechanism causing this effect is not fully understood. The …
First-principles study of the impact of the atomic configuration on the electronic properties of alloys
We employ first-principles calculations in the formalism of standard and hybrid density
functional theory to study the electronic and structural properties of wurtzite Al x Ga 1− x N …
functional theory to study the electronic and structural properties of wurtzite Al x Ga 1− x N …
Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic‐Inorganic Perovskites and III/V Heterostructures
Potentialities of density functional theory (DFT) based methodologies are explored for
photovoltaic materials through the modeling of the structural and optoelectronic properties of …
photovoltaic materials through the modeling of the structural and optoelectronic properties of …
GaInP/AlInP (001) Interfaces from Density Functional Theory
L Meier, WG Schmidt - physica status solidi (b), 2022 - Wiley Online Library
The band alignment and the electronic states at the GaInP/AInP (001) interface are explored
with (hybrid) density functional theory. Thereby, CuPt‐type ordered crystals are focused. For …
with (hybrid) density functional theory. Thereby, CuPt‐type ordered crystals are focused. For …
Understanding band alignments in semiconductor heterostructures: composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc …
The composition dependence of the natural band alignment at nonpolar Al x Ga 1− x N/Al y
Ga 1− y N heterojunctions is investigated via hybrid functional based density functional …
Ga 1− y N heterojunctions is investigated via hybrid functional based density functional …
Band alignment at the interface through advanced electronic structure calculations
We determine the band alignment at the CaF 2/Si (111) interface through various advanced
electronic structure methods. This interface is experimentally well studied and serves as an …
electronic structure methods. This interface is experimentally well studied and serves as an …