Electronic structure modeling of metal–organic frameworks

JL Mancuso, AM Mroz, KN Le, CH Hendon - Chemical reviews, 2020 - ACS Publications
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with …

M Gerosa, CE Bottani, C Di Valentin… - Journal of Physics …, 2018 - iopscience.iop.org
Understanding the electronic structure of metal oxide semiconductors is crucial to their
numerous technological applications, such as photoelectrochemical water splitting and solar …

Deep vs shallow nature of oxygen vacancies and consequent -type carrier concentrations in transparent conducting oxides

J Buckeridge, CRA Catlow, MR Farrow, AJ Logsdail… - Physical Review …, 2018 - APS
The source of n-type conductivity in undoped transparent conducting oxides has been a
topic of debate for several decades. The point defect of most interest in this respect is the …

Bulk and surface contributions to ionisation potentials of metal oxides

X Zhang, T Liu, L Zhu, J Guan, Y Lu… - Angewandte …, 2023 - Wiley Online Library
Determining the absolute band edge positions in solid materials is crucial for optimising their
performance in wide‐ranging applications including photocatalysis and electronic devices …

Defect formation in In 2 O 3 and SnO 2: A new atomistic approach based on accurate lattice energies

Q Hou, J Buckeridge, T Lazauskas… - Journal of Materials …, 2018 - pubs.rsc.org
We present a consistent interatomic force field for indium sesquioxide (In2O3) and tin
dioxide (SnO2) that has been derived to reproduce lattice energies and, consequently, the …

Solution-Processed SrOx-Gated Oxide Thin-Film Transistors and Inverters

C Fan, A Liu, Y Meng, Z Guo, G Liu… - IEEE Transactions on …, 2017 - ieeexplore.ieee.org
In this paper, high-k strontium oxide (SrO x) dielectric thin films were fabricated using simple
and low-cost solution process. The formation and properties of SrO x thin films annealed at …

The tendency of supports to generate oxygen vacancies and the catalytic performance of Ni/ZrO 2 and Ni/Mg (Al) O in CO 2 methanation

OEE Espino, PC Zonetti, RR Celin, LT Costa… - Catalysis Science & …, 2022 - pubs.rsc.org
Ni/ZrO2, Ni/Mg (Al) O, and Ni/SiO2 catalysts were employed in CO2 methanation. The
catalysts were characterized by XPS, XRF, XRD (Rietveld refinement method), TPR, EPR …

Interplay between Valence Band Tuning and Redox Stability in SnTiO3: Implications for Directed Design of Photocatalysts

L Diehl, DH Fabini, NM Vargas-Barbosa… - Chemistry of …, 2021 - ACS Publications
Directed design of new photocatalysts remains a challenging task in materials chemistry.
One approach in metal oxides is to engineer the bulk electronic structure to achieve …

Understanding the advantage of hexagonal WO 3 as an efficient photoanode for solar water splitting: a first-principles perspective

T Lee, Y Lee, W Jang, A Soon - Journal of Materials Chemistry A, 2016 - pubs.rsc.org
Polycrystalline WO3 has been suggested as an alternative photoanode material for the
water splitting reaction. However, the band gap and band edge positions of the most …

DFT study of ethanol adsorption on CaO (0 0 1) surface

V Orazi, A Juan, EA Gonzalez, JM Marchetti… - Applied Surface …, 2020 - Elsevier
Abstract Ethanol adsorption on CaO (0 0 1) surface at low coverage is studied using Density
Functional Theory (DFT) calculations with van der Waals corrections. We investigated the …