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RESEARCH PAPER · Chemistry of Materials · 2016

Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors

Benjamin A. D. Williamson, John Buckeridge, Jennilee Brown, Simon Ansbro, Robert G. Palgrave, David O. Scanlon

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Engineering Valence Band Dispersion for High Mobility p-Type SemiconductorsOriginalTransparent conducting n-type ZnO:Sc – synthesis, optoelectronic properties and theoretical insight64High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide152Computational Design of Functional Materials13Chemical Vapor Deposition Synthesis and Optical Properties of Nb 2 O 5 Thin Films with Hybrid Functional Theoretical Insight into the Band Structure and Band Gaps74Exploring the PbS–Bi2S3 Series for Next Generation Energy Conversion Materials42Engineering Electronic Band Structure of Indium‐doped Cd1−xMgxO Alloys for Solar Power Conversion Applications8Self‐Compensation in Transparent Conducting F‐Doped SnO2141Deeper Understanding of Interstitial Boron-Doped Anatase Thin Films as A Multifunctional Layer Through Theory and Experiment24Chemical Vapor Deposition of Photocatalytically Active Pure Brookite TiO2 Thin Films116Optical and electronic properties of doped p -type CuI: Explanation of transparent conductivity from first principles9Metal oxide thin films for optoelectronic applications1Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides155Design and exploration of semiconductors from first principles: A review of recent advances183Atomic Layer Deposition of Transparent and Conducting p-Type Cu(I) Incorporated ZnS Thin Films: Unravelling the Role of Compositional Heterogeneity on Optical and Carrier Transport Properties18Recent Advances in Earth‐Abundant Photocathodes for Photoelectrochemical Water Splitting117Sr-doped LaMoN3 and LaWN3: New degenerate p-type nitrides23Exploring Exemplary Optoelectronic and Charge Transport Properties of KCuX(X=Se,Te)25Assessing High-Throughput Descriptors for Prediction of Transparent Conductors86Solution-processed inorganic p-channel transistors: Recent advances and perspectives106Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts95Stoichiometry Controlled Bipolar Conductivity in Nanocrystalline NixCd1−xO1+δ Thin Films27Boosting Visible Light Harvesting in p‐Type Ternary Oxides for Solar‐to‐Hydrogen Conversion Using Inverse Opal Structure64Dispelling the Myth of Passivated Codoping in TiO225Predicting the stable rhodium based chalcopyrites with remarkable optical properties16Progress and challenges in p-type oxide-based thin film transistors92Recent progress on the electronic structure, defect, and doping properties of Ga2O3596Bridging the p-type transparent conductive materials gap: synthesis approaches for disperse valence band materials32Wide-Gap Zn1−xNixO Alloy: A Transparent p -Type Oxide30Room temperature sputtered Cu doped NiO1+δ: p-type conductivity, stability of electrical properties and p-n heterojunction26On the Dopability of Semiconductors and Governing Material Properties49Optical transparency, carrier mobility, and electrical conductivity of La-based copper layered oxychalcogenides: A density functional theory study40Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?33Phthalocyanine-cored conductive polymer design: effect of substitution pattern and chalcogen nature on optical and electrical properties of Zn(II)-phthalocyanine–cored polycarbazoles14Real-time photoelectrochemical quantification of hydrogen peroxide produced by living cells56Comparative ab initio study of the structural, electronic, dynamical, and optical properties of group-I based CuMO2 (M = H, Li, Na, K, Rb)9Efficient p -type doping of sputter-deposited NiO thin films with Li, Ag, and Cu acceptors51Ca 4 Sb 2 O and Ca 4 Bi 2 O: two promising mixed-anion thermoelectrics44Explanation for the conductivity difference of half-Heusler transparent conductors via ionization energy9Latest directions in p-type transparent conductor design88Photoelectrochemical properties of the crednerite CuMnO2 and its application to hydrogen production and Mn+ reduction (Mn+ = Cd2+, Pd2+, Zn2+, Ni2+, and Ag+)13Earth-Abundant Fe and Ni Dually Doped Co2P for Superior Oxygen Evolution Reactivity and as a Bifunctional Electrocatalyst toward Renewable Energy-Powered Overall Alkaline Water Splitting28Liquid metals: an ideal platform for the synthesis of two-dimensional materials115New sustainable ternary copper phosphide thermoelectrics14Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films24Toward Stable High-Performance Tin Halide Perovskite: First-Principles Insights into the Incorporation of Bivalent Dopants16An In Situ Study of Precursor Decomposition via Refractive Index Sensing in p-Type Transparent Copper Chromium Oxide4Quantum transport in p-type narrow channel with DC-biased double finger gate2Solution‐Processable Nickel Oxide Hole Transport Layer for a Polymer Donor with a Deep HOMO Level16Coupling modification of Fermi level, band flattening and lattice defects to approach outstanding thermoelectric performance of ZnO films via tuning In and Ga incorporation31Optical Properties and Ultrafast Near‐Infrared Localized Surface Plasmon Dynamics in Naturally p‐Type Digenite Films2Light‐Mediated Multi‐Level Flexible Copper Iodide Resistive Random Access Memory for Forming‐Free, Ultra‐Low Power Data Storage Application40Spray Deposited Ni Doped Co3O4 Thin Films for Electrochemical Applications1Heterojunction metal oxide–based thin-film transistors for sensing3Layer hybridized exciton–plasmon resonances for enhanced dispersion modes in CuS:Al nanostructured films3Recent progress in phosphide materials for thermoelectric conversion25Ballistic spin transport in DC-bias single top gate p-type narrow channel device with Zeeman–Rashba effects2Computational Screening of p -Type Transparent Conducting Oxides Using the Optical Absorption Spectra and Oxygen-Vacancy Formation Energies35The long-distance charge transfer process in ferrocene-based MOFs with FeO6 clusters boosts photocatalytic CO2 chemical fixation98Device engineering of p-CuAlO2/β-Ga2O3 interface: A staggered-gap band-alignment15Bandgap Engineering and Oxygen Vacancy Defect Electroactivity Inhibition in Highly Crystalline N-Alloyed Ga 2 O 3 Films through Plasma-Enhanced Technology111Designing transparent conductors using forbidden optical transitions28Alloying and Doping Control in the Layered Metal Phosphide Thermoelectric CaCuP9On the possibility of p-type doping in barium stannate6Limits to Hole Mobility and Doping in Copper Iodide42In-depth analysis of ternary NaCuX (X = Se and Te) chalcogenides: Bridging structural elastic, electronic, and optical properties6Atomistic insight into the promising thermoelectric performance of the copper-based ternary phosphide CaCuP1Computational prediction and characterization of CuI-based ternary p-type transparent conductors2On the solubility of Bi in tetragonal tungsten bronzes7Enhancement of thermoelectric performance in monolayer AlP3 via Ga and In doping: A first-principles study7Band structure study of pure and doped anatase titanium dioxide (TiO2) using first-principle-calculations: role of atomic mass of transition metal elements (TME) on band gap reduction33Cu2O Photocathodes with Bidirectional CuSCN Layers to Improve Charge Separation for Enhanced Photoelectrochemical Water Splitting1From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors18Plasmonic Tunability with Ionic Modulation in CuS Nanostructures for NIR Optoelectronics0Revisiting the Electronic Structure of α-MnO2 for Energy Storage Application4Electronic Band Structure of Gallium Sulfide (GaS) with Thickness Reduction Unveiling Parabolic and Pudding Mold Band Dispersion3Review on the Hierarchical Improvement of Zinc Sulfide-Based Nanogenerator Systems and Their Various IoT Applications10Investigation of the Electrical Properties of Polycrystalline Crednerite CuMn1−xMgxO2 (x = 0–0.06)-Type Materials in a Low-Frequency Field3Strain-dependent structural, electronic and magnetic properties of ordered double transition Cr2TiC2F2 MXene through first principles study2Structure Evolution in CaCu1−xAgxSb (x = 0 − 1) Zintl-Phase Thermoelectric Materials1Simultaneous Fermi Level and Weighted Mobility Engineering in CaCuP‐Based Thermoelectrics via Multi‐Route Compositional Tuning2Screening of p-type transparent conducting materials for binary heavy metal chalcogenides0A Model Based on Electronegativity and Orbital Radius for the Design of Low Hole Effective Mass P-Type TCMs0Ultra-low lattice thermal conductivity and superior electronic transport properties endow high thermoelectric performance in Sn0.5Pb0.5O oxide-based superlattice0Electronic structure, optoelectronic properties and p-type conductivity of ternary metal oxides family AB2O6 (A=Sn, Pb, Bi; B=V, Nb, Ta): based on first principles15Oxygen-Engineered TeO X for Cryogenic p-Channel Thin-Film Transistors0Design energy-efficient, reconfigurable, multi-Behavioral synaptic plasticity in single device via proton engineering in solid-state electrochemical0Novel Tl2Se3 and Tl2Te3 chalcogenides: Multifunctional materials with structural, electronic, optical, thermoelectric, and mechanical insights for energy conversion0Ultrahigh Electromechanical Coupling in Sc-Doped -Ga2O3 for Next-Generation Bulk Acoustic Wave Resonators: A First-Principles and Device-Level Stud0Ultrahigh Electromechanical Coupling in Sc-Doped k-Ga2O3 for Next-Generation Bulk Acoustic Wave Resonators: A First-Principles and Device-Level Study0The Modification of Nitrogen to Modulate Perovskite for the Application of p-Type Transparent Conductive Oxides0Room Temperature Wafer‐Scale Synthesis of Highly Transparent and Conductive p‐Type Sulfur‐Doped Copper Iodide3DFT-based analysis of electronic modulation and lithium/sodium storage characteristics in SnS-Based anodes0Defect-Driven Surface and Electronic Structure Modulation in Alloyed Bismuth Chalcogenide Nanosheets for CO 2 Reduction6Influence of Iodination Methods at Room Temperature on Crystallinity and Electrical Property of CuI Thin Films0Polarity-Programmable Bismuth Oxide Overlayers on Bi(111)/MoS 2 Heterostructures via Oxidation and Annealing0Temperature-dependent charge transport and photovoltaic performance of a hybrid Cu(II)–semicarbazone pyranoquinoline-based heterojunction0Transition metal dichalcogenides for chemiresistive gas sensors: From fundamental mechanisms to advanced design strategies0

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  2. High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide

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