Semiconductors used in photovoltaic and photocatalytic devices: assessing fundamental properties from DFT

T Le Bahers, M Rerat, P Sautet - The Journal of Physical …, 2014 - ACS Publications
The photovoltaic and photocatalytic systems generally use at least one semiconductor in
their architecture which role is to absorb the light or to transport the charge carriers. Despite …

Advanced nanoarchitectures for solar photocatalytic applications

A Kubacka, M Fernandez-Garcia, G Colon - Chemical reviews, 2012 - ACS Publications
1.1. Scope of the Review Since they were first described in the scientific literature,
photoinduced processes have been studied with a view to developing several industrially …

First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes

MC Toroker, DK Kanan, N Alidoust… - Physical Chemistry …, 2011 - pubs.rsc.org
The positions of electronic band edges are one important metric for determining a material's
capability to function in a solar energy conversion device that produces fuels from sunlight …

Enhancement of Visible Light Photocatalytic Activity of SrTiO3: A Hybrid Density Functional Study

B Modak, SK Ghosh - The Journal of Physical Chemistry C, 2015 - ACS Publications
The quest for efficient utilization of solar light for the generation of hydrogen through water
splitting has provided motivation to find new dopant elements for the wide band gap …

Modeling titanium dioxide nanostructures for photocatalysis and photovoltaics

F Nunzi, F De Angelis - Chemical Science, 2022 - pubs.rsc.org
Heterogenous photocatalysis is regarded as a holy grail in relation to the energy and
environmental issues with which our society is currently struggling. In this context, the …

Energetic and electronic properties of X-(Si, Ge, Sn, Pb) doped TiO 2 from first-principles

R Long, Y Dai, G Meng, B Huang - Physical Chemistry Chemical …, 2009 - pubs.rsc.org
First-principles density functional theory calculations were performed on the electronic
properties of substitutional Si, Ge, Sn, and Pb-doped rutile and anatase TiO2, where Ti was …

Elemental doping for optimizing photocatalysis in semiconductors

W Shao, H Wang, X Zhang - Dalton Transactions, 2018 - pubs.rsc.org
The exploration of advanced photocatalysts has been attracting wide attention, especially in
facing the recent growing challenges of energy and environment. Among the various …

Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials

F De Angelis, C Di Valentin, S Fantacci… - Chemical …, 2014 - ACS Publications
Driven by growing concerns for environmental and energy issues, interest in semiconductor-
based heterogeneous photocatalysis has increased considerably over the last decades …

Probing the Optical Property and Electronic Structure of TiO2 Nanomaterials for Renewable Energy Applications

M Kapilashrami, Y Zhang, YS Liu, A Hagfeldt… - Chemical …, 2014 - ACS Publications
The world's energy consumption is predicted to grow by 56% by the year 2040, from 520
quadrillion Btu pa in 2010 to 820 quadrillion Btu/pa, as reported by the US Energy …

Density Functional Theory Study and Photocatalytic Activity of ZnO/N-Doped TiO2 Heterojunctions

W Navarra, I Ritacco, O Sacco… - The Journal of …, 2022 - ACS Publications
The beneficial effects on ZnO and TiO2 photocatalytic activity resulting from a suitable
combination of doping and heterojunctions were proposed and investigated by a synergistic …