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RESEARCH PAPER · Chemistry of Materials · 2009

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

David O. Scanlon, Graeme W. Watson

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(Cu 2 S 2 )(Sr 3 Sc 2 O 5 )−A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.OriginalAll in One ‐ Complete Issue: ChemInform 5/20100Author Index: ChemInform 5/20100ChemInform Abstract: (Cu2S2)(Sr3Se2O5) — A Layered, Direct Band Gap, p‐Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.0Editors' Choice: ChemInform 5/20100Index of Classification Terms: ChemInform 5/20100Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights116Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory80Stability, 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 Theory131First-principles calculations of intrinsic defects in the p-type semiconductor CuAlO231Materials for Printable, Transparent, and Low‐Voltage Transistors136Band gap anomalies of the ZnM2IIIO4 (MIII = Co, Rh, Ir) spinels67Indium-doped molybdenum oxide as a new p-type transparent conductive oxide58Understanding the p-type defect chemistry of CuCrO2212Comparison of the defective pyrochlore and ilmenite polymorphs of AgSb O3 using GGA and hybrid DFT24Effects of reduced dimensionality on the electronic structure and defect chemistry of semiconducting hybrid organic–inorganic PbS solids25Revisiting 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 ferroelectrics51Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory190Electronic structures of silver oxides84Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu 3 VO 4 and Ag 3 VO 4 as a case study51Magnetic reconstruction at oxygen-deficient SrMnO3 (001) surface: A first-principle investigation10Conductive metal–organic frameworks and networks: fact or fantasy?290On the possibility of p-type SnO2180Spin-phonon coupling effects in transition-metal perovskites: A DFT + U and hybrid-functional study167Vacancies in GaN bulk and nanowires: effect of self-interaction corrections17Competing Magnetic Structures and the Evolution of Copper Ion/Vacancy Ordering with Composition in the Manganite Oxide Chalcogenides Sr2MnO2Cu1.5(S1–xSex)216Excitonic luminescence in two-dimensionally confined layered sulfide oxides12Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory81Understanding the defect chemistry of tin monoxide89Electronic Structures of Antimony Oxides109Electronic 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 Theory156Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds112The electronic structure of silver orthophosphate: experiment and theory26A B–C–N hybrid porous sheet: an efficient metal-free visible-light absorption material13Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe67The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications107CuSe-based layered compound Bi2YO4Cu2Se2 as a quasi-two-dimensional metal17Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials11Band gap modulation of Janus graphene nanosheets by interlayer hydrogen bonding and the external electric field: a computational study55Conducting mechanism in the epitaxial p -type transparent conducting oxide Cr2O3:Mg78First principles study of Cu based Delafossite Transparent Conducting Oxides CuXO2 (X=Al, Ga, In, B, La, Sc, Y)33Delafossite Nanoparticle as New Functional Materials: Advances in Energy, Nanomedicine and Environmental Applications74High-Mobility Bismuth-based Transparent p -Type Oxide from High-Throughput Material Screening145Bandgap narrowing in the layered oxysulfide semiconductor Ba3Fe2O5Cu2S2: Role of FeO2layer7P -type transparent conducting oxides412Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors97Computational and Experimental Study of Ta2O5 Thin Films48Transparent conducting n-type ZnO:Sc – synthesis, optoelectronic properties and theoretical insight64P-type transparent LaCuOS semiconductor synthesized via a novel two-step solid state reaction and sulfurization process14Chemical Intercalations in Layered Transition Metal Chalcogenides: Syntheses, Structures, and Related Properties42Density functional study of $\hbox {AgScO}_2$ AgScO 2 : Electronic and optical properties7Chemical modulation of valance band in delafossite structured CuFeO 2 thin film and its photoresponse14Complex Oxides Based on Silver, Bismuth, and Tungsten: Syntheses, Characterization, and Photoelectrochemical Behavior14Luminescence properties of layered mixed-anion compounds Sr2ScCuSeO3 and Sr3Sc2Cu2Se2O59Complex Magnetic Ordering in the Oxide Selenide Sr2Fe3Se2O36Nanowire-Based Transparent Conductive Electrodes4Transparent p-Type Semiconductors: Copper-Based Oxides and Oxychalcogenides92Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH3NH3GeI3 for Photovoltaic Applications31Predicting the stable rhodium based chalcopyrites with remarkable optical properties16Defect compensation in the p-type transparent oxide Ba 2 BiTaO 621Photocatalytic, structural and optical properties of mixed anion solid solutions Ba 3 Sc 2−x In x O 5 Cu 2 S 2 and Ba 3 In 2 O 5 Cu 2 S 2−y Se y13Chemical modulation of valence band and photoelectric properties of epitaxial p-type infrared transparent conducting CuScO2 thin films13Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?33Latest directions in p-type transparent conductor design88Synthesis, Electronic Structure, and Physical Properties of Layered Oxypnictides Sr2ScCrAsO3 and Ba3Sc2Cr2As2O56Synthesis, structure, magnetism and cation ordering in Ba3-xSrxFe2O5Cu2Ch2 (x = 0, 1, 2; Ch = S, Se) and BaCa2Fe2O5Cu2S23Investigation of factors affecting the stability of compounds formed by isovalent substitution in layered oxychalcogenides, leading to identification of Ba 3 Sc 2 O 5 Cu 2 Se 2 , Ba 3 Y 2 O 5 Cu 2 S 2 , Ba 3 Sc 2 O 5 Ag 2 Se 2 and Ba 3 In 2 O 5 Ag 2 Se 25Design, Growth, and Characterization of Crystalline Copper Oxide p-Type Transparent Semiconductive Thin Films with Figures of Merit Suitable for Their Incorporation into Translucent Devices12Electronic structure of p-type transparent conducting oxide CuAlO214Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS2 (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculations8Layered Zn-based semiconductors K2Zn3S4 and Rb2Zn3Se4: Crystal growth, structure and potential p-type transparent conductivity2Influence of the physical properties of the layered oxyselenides Bi 2 YO 4 Cu 2 Se 2 through Ni doping0Observation 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 24Strategies to Improve Electrical Conductivity in Metal–Organic Frameworks: A Comparative Study198The Applicable Guideline for the Three Criteria in Identifying p/n-Type Characteristics16Transport Properties of Doped Wide Band Gap Layered Oxychalcogenide Semiconductors Sr2GaO3CuCh, Sr2ScO3CuCh, and Sr2InO3CuCh (Ch = S or Se)3Heteroanionic Materials: The Structures and Applications of Mixed Anion Materials2Optical and electrical properties of alkali metal doped layered oxychalcogenides Sr 3 Sc 2 O 5 Cu 2 S 2 and Sr 3 Sc 2 O 5 Cu 2 Se 20Defect-driven optoelectronic and magnetic properties of Delafossite materials for photocatalytic, energy, and biomedical applications2Effect of Ni2+substitution on the structural, photoluminescence, electrochemical and Dielectric applications of green-synthesized MgO nanoparticles0Oxysulfide materials as emerging photocatalysts for solar water splitting: Design principles and challenges0

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  1. All in One ‐ Complete Issue: ChemInform 5/2010

    ChemInform · 2010-01-07

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  2. Author Index: ChemInform 5/2010

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  3. ChemInform Abstract: (Cu2S2)(Sr3Se2O5) — A Layered, Direct Band Gap, p‐Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.

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  4. Editors' Choice: ChemInform 5/2010

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  5. Index of Classification Terms: ChemInform 5/2010

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

    Physical Review B · 2010-04-29

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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

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

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

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  10. First-principles calculations of intrinsic defects in the p-type semiconductor CuAlO2

    Canadian Journal of Physics · 2010-12-01

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  11. Materials for Printable, Transparent, and Low‐Voltage Transistors

    Advanced Functional Materials · 2010-12-14

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

    Physical Chemistry Chemical Physics · 2011-01-01

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  13. Indium-doped molybdenum oxide as a new p-type transparent conductive oxide

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  14. Understanding the p-type defect chemistry of CuCrO2

    Journal of Materials Chemistry · 2011-01-01

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

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  16. Effects of reduced dimensionality on the electronic structure and defect chemistry of semiconducting hybrid organic–inorganic PbS solids

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

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

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  19. Polar distortions in hydrogen-bonded organic ferroelectrics

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  20. Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory

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  21. Electronic structures of silver oxides

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  22. 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

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

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  24. Conductive metal–organic frameworks and networks: fact or fantasy?

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  25. On the possibility of p-type SnO2

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  28. Competing Magnetic Structures and the Evolution of Copper Ion/Vacancy Ordering with Composition in the Manganite Oxide Chalcogenides Sr2MnO2Cu1.5(S1–xSex)2

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  29. Excitonic luminescence in two-dimensionally confined layered sulfide oxides

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  39. The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications

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  41. Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials

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  42. Band gap modulation of Janus graphene nanosheets by interlayer hydrogen bonding and the external electric field: a computational study

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  43. Conducting mechanism in the epitaxial p -type transparent conducting oxide Cr2O3:Mg

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  47. Bandgap narrowing in the layered oxysulfide semiconductor Ba3Fe2O5Cu2S2: Role of FeO2layer

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