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Now showing items 31-40 of 93
Proton migration barriers in BaFeO3-δ – insights from DFT calculations
(Royal Society of Chemistry, 2023)
4.9% Efficient Sb2S3 Solar Cells from Semitransparent Absorbers with Fluorene-Based Thiophene-Terminated Hole Conductors
(American Chemical Society, 2023)
Fluorene-based hole transport materials (HTMs) with terminating thiophene units are explored, for the first time, for antimony sulfide (Sb2S3) solar cells. These HTMs possess largely simplified synthesis processes and high ...
The Electronic Structures and Energies of the Lowest Excited States of the Ns0, Ns+, Ns− and Ns-H Defects in Diamond
(MDPI, 2023)
This paper reports the energies and charge and spin distributions of the mono-substituted N defects, N0s, N+s, N−s and Ns-H in diamonds from direct Δ-SCF calculations based on Gaussian orbitals within the B3LYP function. ...
Simulation of a Single-Electron Device Based on Endohedral Fullerene (KI)@C180
(MDPI, 2023)
The progress of modern electronics largely depends on the possible emergence of previously unknown materials in electronic technology. The search for and combination of new materials with extraordinary properties used for ...
Extracellular Vesicles Isolation from Large Volume Samples Using a Polydimethylsiloxane-Free Microfluidic Device
(MDPI, 2023)
Extracellular vesicles (EV) have many attributes important for biomedicine; however, current EV isolation methods require long multi-step protocols that generally involve bulky equipment that cannot be easily translated ...
Bifurcated Asymmetric Field Flow Fractionation of Nanoparticles in PDMS-Free Microfluidic Devices for Applications in Label-Free Extracellular Vesicle Separation
(MDPI, 2023)
Extracellular vesicles are small membrane-bound structures that are released by cells and play important roles in intercellular communication garnering significant attention in scientific society recently due to their ...
Overview of the Structural, Electronic and Optical Properties of the Cubic and Tetragonal Phases of PbTiO3 by Applying Hubbard Potential Correction
(MDPI, 2023)
We have performed a systematic study resulting in detailed information on the structural, electronic and optical properties of the cubic (Pm (Formula presented.) m) and tetragonal (P4mm) phases of PbTiO3 applying the GGA/PBE ...
Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures
(MDPI, 2023)
In this study, we review our first-principles simulations for STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures. Specifically, we report ab initio B3PW calculations for STO/BTO, STO/PTO, and SZO/PZO (001) interfaces, ...
Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting
(MDPI, 2023)
Chloride is one of the most abundant ions in sea water, which is more available than fresh water. Due to lack of H2O adsorbate states near the valence band maximum (VBM) edge, the difficulty of water dissociation incidents ...
Modification of free-volume defects in the GaS2–Ga2S3– CsCl glasses
(Springer, 2023)
Modification of free-volume positron trapping defects in the GaS2–Ga2S3–CsCl chalcogenide glasses was studied using positron annihilation lifetime spectroscopy and Doppler broadening of annihilation radiation methods. It ...