Intrinsic instability of inorganic–organic hybrid halide perovskite materials
Hybrid lead halide perovskite materials are used in solar cells and show efficiencies greater
than 23%. Furthermore, they are applied in light‐emitting diodes, X‐ray detectors, thin‐film …
than 23%. Furthermore, they are applied in light‐emitting diodes, X‐ray detectors, thin‐film …
Hybrid functionals applied to perovskites
C Franchini - Journal of Physics: Condensed Matter, 2014 - iopscience.iop.org
After being used for years in the chemistry community to describe molecular properties,
hybrid functionals have been increasingly and successfully employed for a wide range of …
hybrid functionals have been increasingly and successfully employed for a wide range of …
[HTML][HTML] Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3
The hybrid halide perovskite CH 3 NH 3 PbI 3 has enabled solar cells to reach an efficiency
of about 20%, demonstrating a pace for improvements with no precedents in the solar …
of about 20%, demonstrating a pace for improvements with no precedents in the solar …
High-throughput computational screening of perovskites for thermochemical water splitting applications
The use of hydrogen as fuel is a promising avenue to aid in the reduction of greenhouse
effect gases released in the atmosphere. In this work, we present a high-throughput density …
effect gases released in the atmosphere. In this work, we present a high-throughput density …
Enhancing ferroelectric photovoltaic effect by polar order engineering
Ferroelectric materials for photovoltaics have sparked great interest because of their
switchable photoelectric responses and above-bandgap photovoltages that violate …
switchable photoelectric responses and above-bandgap photovoltages that violate …
Hydrogen bonding and stability of hybrid organic–inorganic perovskites
In the past few years, the efficiency of solar cells based on hybrid organic–inorganic
perovskites has exceeded the level needed for commercialization. However, existing …
perovskites has exceeded the level needed for commercialization. However, existing …
Self-consistent study of oxygen vacancies in
Contradictory theoretical results for oxygen vacancies in SrTiO 3 (STO) were often related to
the peculiar properties of STO, which is ad 0 transition metal oxide with mixed ionic-covalent …
the peculiar properties of STO, which is ad 0 transition metal oxide with mixed ionic-covalent …
Accelerated design and discovery of perovskites with high conductivity for energy applications through machine learning
We use machine learning tools for the design and discovery of ABO3-type perovskite oxides
for various energy applications, using over 7000 data points from the literature. We …
for various energy applications, using over 7000 data points from the literature. We …
Competition and cooperation between antiferrodistortive and ferroelectric instabilities in the model perovskite SrTiO3
We use density functional theory to explore the interplay between octahedral rotations and
ferroelectricity in the model compound SrTiO 3. We find that over the experimentally relevant …
ferroelectricity in the model compound SrTiO 3. We find that over the experimentally relevant …
Density functional theory and beyond for band-gap screening: performance for transition-metal oxides and dichalcogenides
The performance of a wide variety of commonly used density functionals, as well as two
screened hybrid functionals (HSE06 and TB-mBJ), on predicting electronic structures of a …
screened hybrid functionals (HSE06 and TB-mBJ), on predicting electronic structures of a …