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RESEARCH PAPER · Chemistry of Materials · 2009

Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis

David O. Scanlon, Aron Walsh, Graeme W. Watson

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Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory AnalysisOriginal(Cu 2 S 2 )(Sr 3 Sc 2 O 5 )−A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.84ChemInform Abstract: Understanding the p‐Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis.0Understanding conductivity in SrCu 2 O 2 : stability, geometry and electronic structure of intrinsic defects from first principles44Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy38Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights116Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory80Band structures of delafossite transparent conductive oxides from a self-consistent GW approach72Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis26Conductivity Limits in CuAlO2 from Screened-Hybrid Density Functional Theory131Band gap anomalies of the ZnM2IIIO4 (MIII = Co, Rh, Ir) spinels67Understanding the p-type defect chemistry of CuCrO2212Comparison of the defective pyrochlore and ilmenite polymorphs of AgSb O3 using GGA and hybrid DFT24Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional65Fingerprints of the hydrogen bond in the photoemission spectra of croconic acid condensed phase: An x-ray photoelectron spectroscopy and ab-initio study30Polar distortions in hydrogen-bonded organic ferroelectrics51Transparent Conductive Oxide (TCO) Films for Organic Light Emissive Devices (OLEDs)39Multi-component transparent conducting oxides: progress in materials modelling79Mg substitution in CuCrO2 delafossite compounds45Electronic structures of silver oxides84Metal-oxide complementary inverters with a vertical geometry fabricated on flexible substrates44Magnetic reconstruction at oxygen-deficient SrMnO3 (001) surface: A first-principle investigation10Possible n–type carrier sources in In2O3(ZnO)k45On the possibility of p-type SnO2180SOL-GEL PROCESSING OF ORGANICALLY MODIFIED ITO THIN FILMS AND CHARACTERIZATION OF THEIR OPTOELECTRONIC AND MICROSTRUCTURAL PROPERTIES0Spin-phonon coupling effects in transition-metal perovskites: A DFT + U and hybrid-functional study167Geometry, Electronic Structure, and Bonding in CuMCh2(M = Sb, Bi; Ch = S, Se): Alternative Solar Cell Absorber Materials?108Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional92Transparent conductive p-type lithium-doped nickel oxide thin films deposited by pulsed plasma deposition26First principles study on the p-type transparent conducting properties of rutile Ti1−xInxO29First-principles studies of structural, mechanical, electronic, optical properties and pressure-induced phase transition of CuInO2 polymorph6Sol–gel synthesis and characterization of wide band gap p-type nanocrystalline CuBO227Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory81Understanding the defect chemistry of tin monoxide89Wide band gap p-type nanocrystalline CuBO2 as a novel UV photocatalyst30Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy30Electronic Structure of Epitaxial Sn-Doped Anatase Grown on SrTiO3(001) by Dip Coating12Origin of the Bipolar Doping Behavior of SnO from X-ray Spectroscopy and Density Functional Theory156The crystal structure of p-type transparent conductive oxide CuBO214Optical and electronic properties of delafossite CuBO2 p-type transparent conducting oxide45First-principles study on electronic and optical properties of transparent conducting oxide CuBO27The electronic structure of silver orthophosphate: experiment and theory26A B–C–N hybrid porous sheet: an efficient metal-free visible-light absorption material13Rapid synthesis and electrical transition in p-type delafossite CuAlO 224Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe67Electron affinities and ionization energies of Cu and Ag delafossite compounds: A hybrid functional study31High-throughput calculations of alloyed delafossite materials: Application to CuGa1−xFexO214Theoretical insights into structural–electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces16Effects of chalcogen substitution on electronic properties and chemical bondings of delafossite CuAlO213Rectifying structure with high voltage operation based on CuBO 2 as an UV photocatalyst16Electronic structure calculations of delafossite Cu-based transparent conducting oxides CuMO2 (M=B,Al,Ga,In) by quasiparticle self-consistentGWapproximation and Tran-Blaha's modified Becke-Johnson exchange potential15Lattice spacings and domain sizes of room-temperature epitaxial Li x Ni 1−x O (0 ≤ x ≤ 0.48) thin films grown on ultra-smooth sapphire substrates10Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials11Structural and electronic properties of transparent conducting delafossite: a comparison between the AgBO 2 and CuBO 2 families (B = Al, Ga, In and Sc, Y)38Atomic layer deposition of transparent semiconducting oxide CuCrO 2 thin films43Band gap modulation of Janus graphene nanosheets by interlayer hydrogen bonding and the external electric field: a computational study55DFT+U studies of Cu doping and p-type compensation in crystalline and amorphous ZnS41p-Type conducting transparent characteristics of delafossite Mg-doped CuCrO 2 thin films prepared by RF-sputtering105The electronic structure of sulvanite structured semiconductors Cu 3 MCh 4 (M = V, Nb, Ta; Ch = S, Se, Te): prospects for optoelectronic applications76Morphological control of band offsets for transparent bipolar heterojunctions: The Bädeker diode10First principles study of Cu based Delafossite Transparent Conducting Oxides CuXO2 (X=Al, Ga, In, B, La, Sc, Y)33Improving charge collection with delafossite photocathodes: a host–guest CuAlO 2 /CuFeO 2 approach102Ab initio prediction of crystalline phases and electronic properties of alloys and other compounds0Single Step Solution Processed GaAs Thin Films from GaMe 3 and t BuAsH 2 under Ambient Pressure12Oxide bipolar electronics: materials, devices and circuits97P -type transparent conducting oxides412Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors97Versatile synthesis of fluorine-doped tin (IV) oxide one-dimensional nanostructured thin films7Enhanced p‐Type Transparent Semiconducting Characteristics for ALD‐Grown Mg‐Substituted CuCrO2 Thin Films48A study of structural, electrical, and optical properties of p-type Zn-doped SnO 2 films versus deposition and annealing temperature28High-throughput search of ternary chalcogenides for p-type transparent electrodes80Recent developments in complex metal oxide photoelectrodes165Atomic Layer Deposition of p‐Type Semiconducting Thin Films: a Review67p-type conductive NiOx: Cu thin films with high carrier mobility deposited by ion beam assisted deposition24An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features31Effect of Ni doping on the structural, electrical, and optical properties of transparent CuCrO2 films grown using pulsed laser deposition28ZnO/CuCrO2 Core–Shell Nanowire Heterostructures for Self‐Powered UV Photodetectors with Fast Response97Transparent p-Type Semiconductors: Copper-Based Oxides and Oxychalcogenides92Layered CeSO and LiCeSO Oxide Chalcogenides Obtained via Topotactic Oxidative and Reductive Transformations15Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH3NH3GeI3 for Photovoltaic Applications31Resilience of Cuprous Oxide under Oxidizing Thermal Treatments via Magnesium Doping16Unexpected magnetic behavior of Ga doped CuFe1-xGaxO2 delafossite, x = 0.04: First principle calculation and Monte Carlo simulation6n-type and p-type semiconducting Cu-doped Mg (OH) 2 thin films13Microstructural and transport properties of Mg doped CuFeO2 thin films: A promising material for high accuracy miniaturized temperature sensors based on the Seebeck effect16Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?33Tailoring optical and resistance properties of the functional CuAlxOy semiconductor for applications as thermal infrared imagers2A member of p-type TCO family: Sn2TaxNb2-xO7 with a tunable band gap and controllable hole mobility8A P-type mid-infrared transparent semiconductor LaSe2 film with small hole effective mass and high carrier concentration13An all-sputtered photovoltaic ultraviolet photodetector based on co-doped CuCrO2 and Al-doped ZnO heterojunction50Solution-synthesized p-type CuMnO2 and n-type ZnO to form the core-shell nanowires for photo and gas sensing16A review on the p-type transparent Cu–Cr–O delafossite materials67Enhanced performance of self-powered ultraviolet photodetectors coupled with the photovoltaic-pyroelectric effect based on ZnO/CuBO2 core-shell nanorod arrays37Electronic structure of p-type transparent conducting oxide CuAlO214Thermal Transport and Mechanical Properties of Layered Oxychalcogenides LaCuOX (X = S, Se, and Te)20Thermoelectric composite material of CuBO2 incorporated PANI powders with enhanced Seebeck coefficient15Insights about the ability of folate based supramolecular gels to act as targeted therapeutic agents7Research Progress of ScAlMgO4 Crystal: a Novel GaN and ZnO Substrate1Strategies to break the trade-off between infrared transparency and conductivity34Designing hard wear-resistant conductors by introducing high-plasma-energy heterogeneous metals into transition metal nitrides6Limits to Hole Mobility and Doping in Copper Iodide42DFT+ U and quantum Monte Carlo study of electronic and optical properties of AgNiO 2 and AgNi 1− x Co x O 2 delafossite4Observation and enhancement through alkali metal doping of p-type conductivity in the layered oxyselenides Sr 2 ZnO 2 Cu 2 Se 2 and Ba 2 Zn 1− x O 2− x Cu 2 Se 24P-type transparent conducting oxide thin films for optoelectronic and transparent electronics applications0STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF VANADIUM DOPED DELAFOSSITE CUGAO2: AN AB INITIO STUDY1Preparation and characterization of CuBO2-based photocatalysts and doped variants1First-principles understanding of hole mobility and intrinsic transport mechanisms in Sn( ii ) oxides0Hydroxyapatite nanoparticle films with designed nanostructures for advanced cell culture2Solution-processed CuBO 2 hole transport layers for stable p–i–n perovskite solar cells3Optimizing the sputtering growth of P-Type CuCrO2 thin films for enhancing their crystal orientation and optoelectronic characteristics2CuCoO2/CuMO2 (M = B, Al, Ga, In) delafossite isomorphous heterostructures for photocatalytic overall water splitting: Design strategy from DFT study5Biocompatible CuBO 2 Nanoplates as Portable Paper-Printed Colorimetric Sensing Platforms for Quantitative Dopamine Detection6A Model Based on Electronegativity and Orbital Radius for the Design of Low Hole Effective Mass P-Type TCMs0

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  1. (Cu 2 S 2 )(Sr 3 Sc 2 O 5 )−A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.

    Chemistry of Materials · 2009-10-27

    David O. Scanlon, Graeme W. Watson

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  2. ChemInform Abstract: Understanding the p‐Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis.

    ChemInform · 2009-12-07

    David O. Scanlon, Aron Walsh, Graeme W. Watson

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  3. Understanding conductivity in SrCu 2 O 2 : stability, geometry and electronic structure of intrinsic defects from first principles

    Journal of Materials Chemistry · 2009-12-22

    Kate G. Godinho, John J. Carey, Benjamin J. Morgan, David O. Scanlon, Graeme W. Watson

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  4. Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy

    Physical Review B · 2009-12-30

    D. Shin, John S. Foord, David J. Payne, Thomas Arnold, D. J. Aston, R.G. Egdell, Kate G. Godinho, David O. Scanlon, Benjamin J. Morgan, Graeme W. Watson, Emmanuelle Mugnier, C. Yaicle, Aline Rougier, Leyla Çolakerol Arslan, Per‐Anders Glans, Louis F. J. Piper, Kevin E. Smith

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  5. Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights

    The Journal of Chemical Physics · 2010-01-12

    David O. Scanlon, Kate G. Godinho, Benjamin J. Morgan, Graeme W. Watson

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  6. Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory

    Physical Review B · 2010-04-29

    Jeremy P. Allen, David O. Scanlon, Graeme W. Watson

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  7. Band structures of delafossite transparent conductive oxides from a self-consistent GW approach

    Physical Review B · 2010-08-19

    Fabio Trani, Julien Vidal, Silvana Botti, Miguel A. L. Marques

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  8. Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis

    Applied Physics Letters · 2010-09-27

    David O. Scanlon, Graeme W. Watson

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  9. Conductivity Limits in CuAlO2 from Screened-Hybrid Density Functional Theory

    The Journal of Physical Chemistry Letters · 2010-10-21

    David O. Scanlon, Graeme W. Watson

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  10. Band gap anomalies of the ZnM2IIIO4 (MIII = Co, Rh, Ir) spinels

    Physical Chemistry Chemical Physics · 2011-01-01

    David O. Scanlon, Graeme W. Watson

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  11. Understanding the p-type defect chemistry of CuCrO2

    Journal of Materials Chemistry · 2011-01-01

    David O. Scanlon, Graeme W. Watson

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  12. Comparison of the defective pyrochlore and ilmenite polymorphs of AgSb O3 using GGA and hybrid DFT

    Physical Review B · 2011-01-24

    Jeremy P. Allen, M. Kristin Nilsson, David O. Scanlon, Graeme W. Watson

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  13. Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional

    Physical Review B · 2011-02-09

    Alessandro Stroppa, Georg Kresse, Alessandra Continenza

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  14. Fingerprints of the hydrogen bond in the photoemission spectra of croconic acid condensed phase: An x-ray photoelectron spectroscopy and ab-initio study

    The Journal of Chemical Physics · 2011-05-05

    F. Bisti, Alessandro Stroppa, Silvia Picozzi, L. Ottaviano

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  15. Polar distortions in hydrogen-bonded organic ferroelectrics

    Physical Review B · 2011-07-15

    Alessandro Stroppa, Domenico Di Sante, Sachio Horiuchi, Y. Tokura, David Vanderbilt, Silvia Picozzi

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  16. Transparent Conductive Oxide (TCO) Films for Organic Light Emissive Devices (OLEDs)

    InTech eBooks · 2011-07-27

    Sunyoung Sohn, Yoon Soo

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  17. Multi-component transparent conducting oxides: progress in materials modelling

    Journal of Physics Condensed Matter · 2011-08-03

    Aron Walsh, Juarez L. F. Da Silva, Su‐Huai Wei

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  18. Mg substitution in CuCrO2 delafossite compounds

    Solid State Communications · 2011-08-29

    Emmanuel Guilmeau, Maria Poienar, Stefan Kremer, Sylvain Marinel, S. Hébert, Raymond Frésard, Antoine Maignan

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  19. Electronic structures of silver oxides

    Physical Review B · 2011-09-26

    Jeremy P. Allen, David O. Scanlon, Graeme W. Watson

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  20. Metal-oxide complementary inverters with a vertical geometry fabricated on flexible substrates

    Applied Physics Letters · 2011-10-24

    Amir Dindar, J. B. Kim, Canek Fuentes‐Hernandez, Bernard J. Kippelen

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  21. Magnetic reconstruction at oxygen-deficient SrMnO3 (001) surface: A first-principle investigation

    Applied Physics Letters · 2011-11-07

    Fang Hou, Tianyi Cai, Sheng Ju, Mingrong Shen

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  22. Possible n–type carrier sources in In2O3(ZnO)k

    Chemistry of Materials · 2011-11-15

    Haowei Peng, Jung-Hwan Song, E. Mitchell Hopper, Qimin Zhu, Thomas O. Mason, Arthur J Freeman

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  23. On the possibility of p-type SnO2

    Journal of Materials Chemistry · 2012-01-01

    David O. Scanlon, Graeme W. Watson

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  24. SOL-GEL PROCESSING OF ORGANICALLY MODIFIED ITO THIN FILMS AND CHARACTERIZATION OF THEIR OPTOELECTRONIC AND MICROSTRUCTURAL PROPERTIES

    Unknown journal · 2012-01-01

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  25. Spin-phonon coupling effects in transition-metal perovskites: A DFT + U and hybrid-functional study

    Physical Review B · 2012-02-15

    Jiawang Hong, Alessandro Stroppa, Jorge Íñiguez, Silvia Picozzi, David Vanderbilt

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  26. Geometry, Electronic Structure, and Bonding in CuMCh2(M = Sb, Bi; Ch = S, Se): Alternative Solar Cell Absorber Materials?

    The Journal of Physical Chemistry C · 2012-03-08

    Douglas J. Temple, Aoife B. Kehoe, Jeremy P. Allen, Graeme W. Watson, David O. Scanlon

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  27. Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional

    Journal of Physics Condensed Matter · 2012-03-15

    Melissa J. Lucero, Thomas M. Henderson, Gustavo E. Scuseria

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  28. Transparent conductive p-type lithium-doped nickel oxide thin films deposited by pulsed plasma deposition

    Applied Surface Science · 2012-04-13

    Yanwei Huang, Qun Zhang, Junhua Xi, Zhenguo Ji

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  29. First principles study on the p-type transparent conducting properties of rutile Ti1−xInxO2

    Journal of Alloys and Compounds · 2012-06-18

    Mang Niu, Daojian Cheng, Lingjun Huo, Xiaohong Shao

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  30. First-principles studies of structural, mechanical, electronic, optical properties and pressure-induced phase transition of CuInO2 polymorph

    Physica B Condensed Matter · 2012-09-05

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  31. Sol–gel synthesis and characterization of wide band gap p-type nanocrystalline CuBO2

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  32. Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory

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  33. Understanding the defect chemistry of tin monoxide

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  34. Wide band gap p-type nanocrystalline CuBO2 as a novel UV photocatalyst

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  35. Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy

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  36. Electronic Structure of Epitaxial Sn-Doped Anatase Grown on SrTiO3(001) by Dip Coating

    The Journal of Physical Chemistry C · 2013-06-27

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  37. Origin of the Bipolar Doping Behavior of SnO from X-ray Spectroscopy and Density Functional Theory

    Chemistry of Materials · 2013-07-05

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  38. The crystal structure of p-type transparent conductive oxide CuBO2

    MRS Communications · 2013-07-18

    Tiago F. T. Cerqueira, Rafael Sarmiento-Pérez, Fabio Trani, Maximilian Amsler, Stefan Goedecker, Miguel A. L. Marques, Silvana Botti

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  39. Optical and electronic properties of delafossite CuBO2 p-type transparent conducting oxide

    Journal of Applied Physics · 2013-09-21

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  40. First-principles study on electronic and optical properties of transparent conducting oxide CuBO2

    Computational Materials Science · 2013-10-07

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  41. The electronic structure of silver orthophosphate: experiment and theory

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    Juhan Matthias Kahk, D. L. Sheridan, Aoife B. Kehoe, David O. Scanlon, Benjamin J. Morgan, Graeme W. Watson, David J. Payne

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  42. A B–C–N hybrid porous sheet: an efficient metal-free visible-light absorption material

    Physical Chemistry Chemical Physics · 2014-01-01

    Ruifeng Lu, Feng Li, Juan Salafranca, Erjun Kan, Chuanyun Xiao, Kaiming Deng

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  43. Rapid synthesis and electrical transition in p-type delafossite CuAlO 2

    Journal of Materials Chemistry C · 2014-01-01

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  44. Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe

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  45. Electron affinities and ionization energies of Cu and Ag delafossite compounds: A hybrid functional study

    Physical Review B · 2014-01-21

    Maosheng Miao, Sam Yarbro, Phillip T. Barton, Ram Seshadri

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  46. High-throughput calculations of alloyed delafossite materials: Application to CuGa1−xFexO2

    Computational Materials Science · 2014-02-17

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  47. Theoretical insights into structural–electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces

    Vacuum · 2014-04-23

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  48. Effects of chalcogen substitution on electronic properties and chemical bondings of delafossite CuAlO2

    physica status solidi (b) · 2014-07-07

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  49. Rectifying structure with high voltage operation based on CuBO 2 as an UV photocatalyst

    Journal of Alloys and Compounds · 2014-08-13

    M. Soylu, Ahmed A. Al‐Ghamdi, S. Bin Omran, Fahrettin YAKUPHANOĞLU

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  50. Electronic structure calculations of delafossite Cu-based transparent conducting oxides CuMO2 (M=B,Al,Ga,In) by quasiparticle self-consistentGWapproximation and Tran-Blaha's modified Becke-Johnson exchange potential

    Physical Review B · 2014-09-26

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