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Title: Semiconducting transition metal oxides

Journal Article · · Journal of Physics. Condensed Matter

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI ID:
1238872
Journal Information:
Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Vol. 27 Journal Issue: 28; ISSN 0953-8984
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United Kingdom
Language:
English
Citation Metrics:
Cited by: 150 works
Citation information provided by
Web of Science

References (114)

Generalized Gradient Approximation Made Simple journal October 1996
Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements journal May 2008
Photoemission spectra and effective masses of n- and p-type oxide semiconductors from first principles: ZnO, CdO, SnO 2 , MnO, and NiO : Photoemission spectra and effective masses of oxide semiconductors journal October 2013
Quasiparticle and optical properties of rutile and anatase TiO 2 journal August 2010
Highly rectifying p-ZnCo 2 O 4 /n-ZnO heterojunction diodes journal January 2014
Light-Induced Charge Separation in Anatase TiO 2 Particles journal April 2005
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
Accurate prediction of defect properties in density functional supercell calculations journal November 2009
Band Lineup and Charge Carrier Separation in Mixed Rutile-Anatase Systems journal February 2011
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy journal December 1982
Optical Absorption by Polarons in Rutile (TiO2) Single Crystals journal January 1968
Compensation of p -Type Doping in ZnSe: The Role of Impurity-Native Defect Complexes journal February 1995
Exchange and Correlation Effects in Electronic Excitations of Cu 2 O journal December 2006
Hole localization in Al doped silica: A DFT+U description journal October 2006
Hole localization in [AlO4]0 defects in silica materials journal April 2005
Polaronic trapping of electrons and holes by native defects in anatase TiO 2 journal December 2009
Electron spin resonance of the F-centre in ZnS journal September 1967
Control of the Electrical Properties in Spinel Oxides by Manipulating the Cation Disorder journal October 2013
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors journal August 2009
Reduced and n-Type Doped TiO 2 : Nature of Ti 3+ Species journal September 2009
Synthesis and characterization of spinel type ZnCo 2 O 4 as a novel anode material for lithium ion batteries journal February 2004
Cobaltous Oxide with the Zinc Blende/Wurtzite-type Crystal Structure journal March 1962
Polarons in crystalline and non-crystalline materials journal November 2001
Li-Doped Cr 2 MnO 4 : A New p-Type Transparent Conducting Oxide by Computational Materials Design journal May 2013
The magnetic properties of the oxygen–hole aluminum centers in crystalline SiO 2 . I. [AlO 4 ] 0 journal November 1981
Electron transport via polaron hopping in bulk Ti O 2 : A density functional theory characterization journal May 2007
Multivalency of Group 15 Dopants in SnO 2 journal August 2014
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
Ab initio study of electron and hole transport in pure and doped MnO and MnO:ZnO alloy journal January 2013
Magnesium, nitrogen codoped Cr 2 O 3 : A p-type transparent conducting oxide journal September 2011
Quasiparticle Self-Consistent G W Theory journal June 2006
Computational design of low-band-gap double perovskites journal October 2012
Cyclotron resonance of electrons and of holes in cuprous oxide, Cu 2 O journal April 1976
Surface and bulk electrical properties of the hematite phase Fe2O3 journal October 1991
O bound small polarons in oxide materials journal October 2006
Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors journal July 2005
Photoinduced electron paramagnetic resonance study of electron traps in TiO2 crystals: Oxygen vacancies and Ti3+ ions journal April 2009
Hole Trapping at Al impurities in Silica: A Challenge for Density Functional Theories journal March 2001
Band-structure calculations for the 3 d transition metal oxides in G W journal February 2013
Predicting polaronic defect states by means of generalized Koopmans density functional calculations journal September 2010
High mobility n ‐type charge carriers in large single crystals of anatase (TiO 2 ) journal January 1994
Direct View at Excess Electrons in TiO 2 Rutile and Anatase journal August 2014
Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst journal April 2012
Metal-Dimer Atomic Reconstruction Leading to Deep Donor States of the Anion Vacancy in II-VI and Chalcopyrite Semiconductors journal October 2004
Small-polaron versus band conduction in some transition-metal oxides journal January 1970
Wurtzite CoO journal February 2005
Synthesis and chemistry of chromium in CrAPO-5 molecular sieves journal June 1994
Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO journal June 2009
How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis journal September 2014
The microscopic origin of the doping limits in semiconductors and wide-gap materials and recent developments in overcoming these limits: a review journal August 2002
Magnetic Properties of FeS 2 and CoS 2 journal February 1968
p -type conductivity in CuCr1−xMgxO2 films and powders journal June 2001
Electrons in lattice fields journal July 1954
Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides journal October 2011
First-principles modeling of localized d states with the G W @ LDA + U approach journal July 2010
An ab initio model of electron transport in hematite (α-Fe2O3) basal planes journal April 2003
Band alignment of rutile and anatase TiO2 journal July 2013
Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation journal May 2013
Hole Transport in Pure NiO Crystals journal January 1973
Band gaps and electronic structure of transition-metal compounds journal July 1985
First-principles study of transparent p -type conductive SrCu 2 O 2 and related compounds journal January 2002
Solution deposited NiO thin-films as hole transport layers in organic photovoltaics journal August 2010
Defect Tolerant Semiconductors for Solar Energy Conversion journal March 2014
A transparent metal: Nb-doped anatase TiO2 journal June 2005
Dual behavior of excess electrons in rutile TiO 2 journal January 2013
Understanding the p-type defect chemistry of CuCrO2 journal January 2011
Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu 3 VO 4 and Ag 3 VO 4 as a case study journal October 2011
Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors journal September 2008
The lifetime of electrons, holes and excitons before self-trapping journal September 1977
Proof that E n i = ε in density-functional theory journal December 1978
Polaronic effects in TiO 2 calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping journal April 2011
Ionization Potentials of Solids: The Importance of Vertex Corrections journal March 2014
Calculation of carrier-concentration-dependent effective mass in Nb-doped anatase crystals of TiO 2 journal April 2011
Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations journal October 2008
Self-Compensation Limited Conductivity in Binary Semiconductors. I. Theory journal May 1964
Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO 2 journal November 2012
Calculation of point defects in rutile TiO 2 by the screened-exchange hybrid functional journal August 2012
The electronic structure of impurities and other point defects in semiconductors journal October 1978
Identification of two light-induced charge states of the oxygen vacancy in single-crystalline rutile TiO 2 journal December 2009
Energetic stability and magnetic properties of MnO in the rocksalt, wurtzite, and zinc-blende structures: Influence of exchange and correlation journal October 2010
Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4 journal August 2011
All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO journal September 2004
The calculation of the self-trapping energy in crystals with mixed valence band journal October 1992
ZnIr2O4, a p-type transparent oxide semiconductor in the class of spinel zinc-d6-transition metal oxide journal January 2007
Studies of polaron motion journal November 1959
Quasiparticle band structure based on a generalized Kohn-Sham scheme journal September 2007
Hole drift velocity in silicon journal October 1975
Generalized Koopmans density functional calculations reveal the deep acceptor state of N O in ZnO journal May 2010
Large electron mass anisotropy in a d -electron-based transparent conducting oxide: Nb-doped anatase TiO 2 epitaxial films journal April 2009
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study journal June 2008
Sensitized Zinc–Cobalt–Oxide Spinel p-Type Photoelectrode journal October 2014
Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state journal April 2010
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Ground state of the singly ionized oxygen vacancy in rutile TiO 2 journal September 2013
Quasiparticle Band Gap of ZnO: High Accuracy from the Conventional G 0 W 0 Approach journal September 2010
DFT+U study of defects in bulk rutile TiO2 journal October 2010
Self-energy and excitonic effects in the electronic and optical properties of TiO 2 crystalline phases journal July 2010
Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A G W study journal January 2015
Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl journal December 2005
Intrinsic small polarons in rutile TiO 2 journal March 2013
Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide journal February 2011
Influence of the exchange screening parameter on the performance of screened hybrid functionals journal December 2006
An investigation of doping of SnO2 by ion implantation and application of ion-implanted films as gas sensors journal June 1996
Transparent conducting p-type NiO thin films prepared by magnetron sputtering journal December 1993
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction journal April 2008
Exchange and correlation in open systems of fluctuating electron number journal October 2007
Intrinsic n -Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In 2 O 3 , SnO 2 , and ZnO journal December 2009
Rationale for mixing exact exchange with density functional approximations journal December 1996
Electronic correlation effects in reduced rutile TiO 2 within the LDA + U method journal September 2010
Comparison of ZnO-Based JFET, MESFET, and MISFET journal June 2013
Inverse design approach to hole doping in ternary oxides: Enhancing p -type conductivity in cobalt oxide spinels journal November 2011
Comment on “Intrinsic n -type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In 2 O 3 , SnO 2 , and ZnO” journal February 2011
Implementation and performance of the frequency-dependent G W method within the PAW framework journal July 2006
Triplet ground state of the neutral oxygen-vacancy donor in rutile TiO 2 journal March 2014

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