Browsing Chemistry (Scholarly Publications) by Author "SCANLON, DAVID"
Now showing items 1-14 of 14
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Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment
WATSON, GRAEME; SCANLON, DAVID (2009)Understanding conduction in Cu2O is vital to the optimization of Cu-based p-type transparent conducting oxides. Using a screened hybrid?density-functional approach we have investigated the formation of p-type defects in ... -
Chemical bonding in copper-based transparent conducting oxides: CuMO(2) (M = In, Ga, Sc)
SCANLON, DAVID; ALLEN, JEREMY; WATSON, GRAEME WILLIAM; GODINHO, KATHERINE GITANJALI (Institute of Physics, 2011)The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO(2) (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb ... -
Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy
WATSON, GRAEME; SCANLON, DAVID (2009)The widths of the valence bands in the copper (I) delafossites CuGaO2, CuInO2, and CuScO2 have been measured by O?K-shell x-ray emission spectroscopy and are compared with previous experimental work on CuAlO2 and CuCrO2. ... -
Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO3 using GGA and hybrid DFT
SCANLON, DAVID; WATSON, GRAEME; ALLEN, JEREMY (2011)Silver antimonate, AgSbO3, in both its defective pyrochlore and ilmenite structural polymorphs, has been suggested as a possible candidate mixed metal oxide for use in the photocatalytic splitting of water in visible light. ... -
Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory
WATSON, GRAEME; SCANLON, DAVID; ALLEN, JEREMY; SCANLON, DAVID (2010)Mixed-valence AgO has attracted attention due to its utility in battery technologies. Despite this, a nanoscopic understanding of its electronic structure has been lacking and there has been considerable controversy about ... -
Electronic structures of silver oxides
WATSON, GRAEME; ALLEN, JEREMY; SCANLON, DAVID (2011)The oxides of silver have a number of important technological applications, including use in battery technology, catalysis, and in the treatment of dermatological conditions. However, only the Ag2O phase has been well ... -
Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA plus U
WATSON, GRAEME; SCANLON, DAVID (2009)Cuprous oxide (Cu2O) is an abundant, low cost, nontoxic semiconductor material with a direct band gap of 2.17 eV.1 Interest in this prototypical p-type conducting oxide is due to its potential use for photovoltaic powercell ... -
Nature of the Band Gap and Origin of the Conductivity of PbO2 Revealed by Theory and Experiment
SCANLON, DAVID; KEHOE, AOIFE; WATSON, GRAEME (2011)Lead dioxide has been used for over a century in the lead-acid battery. Many fundamental questions concerning PbO2 remain unanswered, principally: (i) is the bulk material a metal or a semiconductor, and (ii) what is the ... -
Nature of the band gap of Tl2O3
WATSON, GRAEME; SCANLON, DAVID; SCANLON, DAVID (2011)Abstract: The ground state electronic structure of thallic oxide has been a source of controversy in the literature, with Tl2O3 reported to be either a degenerate n-type semiconductor or an intrinsic semimetal with no band ... -
Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis
WATSON, GRAEME; SCANLON, DAVID; SCANLON, DAVID (2010)Cu based I-III-VI2 materials have received much attention due to their utility in solar cell applications. The vast majority these studies have focused on materials with group IIIA cations as the trivalent metal. In this ... -
Uncovering the Complex Behavior of Hydrogen in Cu2O
WATSON, GRAEME; SCANLON, DAVID (2011)The behavior of hydrogen in p-type Cu2O has been reported to be quite unusual. Muon experiments have been unable to ascertain the preferential hydrogen site within the Cu2O lattice, and indicate that hydrogen causes an ... -
Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis
WATSON, GRAEME; SCANLON, DAVID (2009)CuCrO2 is the most promising Cu-based delafossite for p-type optoelectronic devices. Despite this, little is known about the p-type conduction mechanism of this material, with both CuI/CuII and CrIII/CrIV hole mechanisms ... -
X-ray spectroscopic study of the electronic structure of CuCrO2
WATSON, GRAEME WILLIAM; SCANLON, DAVID (2009)The electronic structure of the p-type transparent conducting oxide CuCrO2 has been studied by x-ray photoemission, x-ray absorption, and x-ray emission spectroscopies. The upper part of the valence band derives mainly ...