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RESEARCH PAPER · Chemistry of Materials · 2014

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

Geoffroy Hautier, Anna Miglio, David Waroquiers, Gian‐Marco Rignanese, Xavier Gonze

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How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational AnalysisOriginalHow does the multiple constituent affect the carrier generation and charge transport in multicomponent TCOs of In–Zn–Sn oxide18Morphological control of band offsets for transparent bipolar heterojunctions: The Bädeker diode10Design of Semiconducting Tetrahedral Mn1−xZnxO Alloys and Their Application to Solar Water Splitting51Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction74Alloying ZnS to create transparent conducting materials0Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O89Ab initioelectronic transport model with explicit solution to the linearized Boltzmann transport equation85Semiconducting transition metal oxides285High-throughput computational search for strengthening precipitates in alloys104TE Design Lab: A virtual laboratory for thermoelectric material design132High-Mobility Bismuth-based Transparent p -Type Oxide from High-Throughput Material Screening145An assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insights56High-mobility two-dimensional electron gas in SrGeO 3 - and BaSnO 3 -based perovskite oxide heterostructures: an ab initio study38n-Type doped transparent conducting binary oxides: an overview381Prediction of new battery materials based on ab initio computations12Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment260YCuTe 2 : a member of a new class of thermoelectric materials with CuTe 4 -based layered structure65Spin texture induced by oxygen vacancies in strontium perovskite (001) surfaces: A theoretical comparison between SrTiO3 and SrHfO325Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations27Recent Developments in p‐Type Oxide Semiconductor Materials and Devices779High-throughput search for improved transparent conducting oxides0Defect Engineering in Plasmonic Metal Oxide Nanocrystals154Play the heavy: An effective mass study for α-Fe2O3 and corundum oxides42Phase dependent structural and electronic properties of lanthanum orthophosphate (LaPO 4 )24Influence of the “second gap” on the transparency of transparent conducting oxides: An ab initio study23Precise effective masses from density functional perturbation theory59Thin‐film transistor mobility limits considerations28Transparent ferromagnetic and semiconducting behavior in Fe-Dy-Tb based amorphous oxide films13First-principles search for n -type oxide, nitride, and sulfide thermoelectrics45Microwave-assisted synthesis and processing of transparent conducting oxides and thin film fabrication by aerosol-assisted deposition0Structural design principles for low hole effective mass s-orbital-based p-type oxides75Transparent 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 Phosphide152Investigation on crystal structures, optical properties, and band structure calculations of In2-xMxTeO6 (M = Ga, Bi, La)10Effective mass and Fermi surface complexity factor from ab initio band structure calculations225Codoping and Interstitial Deactivation in the Control of Amphoteric Li Dopant in ZnO for the Realization of p-Type TCOs15Transparent Electrodes for Efficient Optoelectronics462Modulation effect on the effective mass of free carriers induced by multicomponent elements in In2O3-based transparent conducting oxides2An ab initio electronic transport database for inorganic materials233Quantum Chemistry Applied to Photocatalysis with TiO27δ‐Doping Effects on Electronic and Energetic Properties of LaAlO3/SrTiO3 Heterostructure: First‐Principles Analysis of 23 Transition‐Metal Dopants9Effects of the Hubbard U on density functional-based predictions of BiFeO 3 properties39Statistical Analysis of Coordination Environments in Oxides187Promising thermoelectric performance in van der Waals layered SnSe2133Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-bodyGWand experiments83Doped ZnO nanostructures for Mid Infrared plasmonics0Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations35Method to quantify the delocalization of electronic states in amorphous semiconductors and its application to assessing charge carrier mobility of p -type amorphous oxide semiconductors10Cross‐Plane Carrier Transport in Van der Waals Layered Materials20Design and exploration of semiconductors from first principles: A review of recent advances183Effects of radio frequency power on structural, optical, and electronic properties of sputter-deposited ZnO:B thin films2π- cubic SnS and spinel-type Zn2GeO4: Strategies for the bulk synthesis of metastable compounds for solar energy conversion0Spontaneous Direct Band Gap, High Hole Mobility, and Huge Exciton Energy in Atomic-Thin TiO2Nanosheet63An experimental and theoretical study into NaSbS 2 as an emerging solar absorber42Strain sensitivity of band structure and electron mobility in perovskite BaSnO 3 : first-principles calculation25Combined theoretical and experimental characterizations of semiconductors for photoelectrocatalytic applications54Transparent Conducting Oxides as Cathodes in Li–O2 Batteries: A First Principles Computational Investigation5Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies77Computationally driven high-throughput identification of CaTe and Li3Sb as promising candidates for high-mobility p -type transparent conducting materials30Finding the needle in the haystack: Materials discovery and design through computational ab initio high-throughput screening49Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study89Computational Screening of Indirect-Gap Semiconductors for Potential Photovoltaic Absorbers60Transparent conducting materials discovery using high-throughput computing194Overcoming Zinc Oxide Interface Instability with a Methylammonium‐Free Perovskite for High‐Performance Solar Cells196High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics53Wide Bandgap Perovskite Oxides with High Room‐Temperature Electron Mobility49Adsorption-controlled growth and properties of epitaxial SnO films26A detailed study on frequency dependent electrical characteristics of MOS capacitors with dysprosium oxide gate dielectrics17Defect compensation in the p-type transparent oxide Ba 2 BiTaO 621Machine learning and computation: exploring structure-property correlations in inorganic crystalline materials2Comment on “Accelerated Discovery of New 8-Electron Half-Heusler Compounds as Promising Energy and Topological Quantum Materials”28Reply to “Comment on ‘Accelerated Discovery of New 8-Electron Half-Heusler Compounds as Promising Energy and Topological Quantum Materials’”7Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation100Effect of temperature on the Fowler-Nordheim barrier height, flat band potentials and electron/hole effective masses in the MOS capacitors2High-Throughput Computational Studies in Catalysis and Materials Research, and Their Impact on Rational Design5Highly Conductive Zinc Oxide Based Transparent Conductive Oxide Films Prepared Using RF Plasma Sputtering Under Reducing Atmosphere7Solvent selection for fabrication of low temperature ZnO electron transport layer in perovskite solar cells19Boron phosphide as a p -type transparent conductor: Optical absorption and transport through electron-phonon coupling19High‐throughput computational materials screening and discovery of optoelectronic semiconductors100Enhancing Efficiency in Transparent Thin‐Film ZnO/P3HT Solar Cells by the Improved Crystalline Quality of ZnO4Effective Mass Model Reduced to Ordinary Mass Using Newton’s, Quantum and Generalized Special Relativity0High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers47Strain-tunable electronic and optical properties of Zr2CO2 MXene and MoSe2 van der Waals heterojunction: A first principles calculation76Hypothesis on the Influence of the Magnetic Behaviour of Hydrogen Doped Zinc Oxide during Its Plasma Sputtering Process1Interplay between Valence Band Tuning and Redox Stability in SnTiO3: Implications for Directed Design of Photocatalysts31In situ Blue titania via band shape engineering for exceptional solar H2 production in rutile TiO278Beryllium sulfur doped with N, Li and Na: Promising p-type transparent 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ground state determination of site-disordered materials: Application to AgxBiyIx+3y7Two-Dimensional Noble Metal Chalcogenides in the Frustrated Snub-Square Lattice1Analysis of Plasmon Loss Peaks of Oxides and Semiconductors with the Energy Loss Function35Accelerating materials discovery for electrocatalytic water oxidation via center-environment deep learning in spinel oxides29Insights into the electronic structure of tin( ii ) pyrochlore oxides with 5s 2 lone pair states as transparent p-type oxide semiconductors2High-performance photocatalytic and piezoelectric properties of two-dimensional transition metal oxyhalide ZrOX2 (X=Br,I) and their Janus structures25Variation in the Bandgap of Amorphous Zinc Tin Oxide: Investigating the Thickness Dependence via In Situ STS6Iron Oxychalcogenides and Their Photocurrent Responses16Ternary Oxides of s - and p -Block Metals for Photocatalytic Solar-to-Hydrogen Conversion15Nonlinear optics at epsilon near zero: From origins to new materials60High‐Performance Perovskite Solar Cells with Zwitterion‐Capped‐ZnO Quantum Dots as Electron Transport Layer and NH 4 X (X = F, Cl, Br) Assisted Interfacial Engineering24Interpretable machine learning model of effective mass in perovskite oxides with cross-scale features3Computational Prediction of an Antimony-Based n-Type Transparent Conducting Oxide: F-Doped Sb 2 O 522Thermoelectric properties of the main species present in Portland cement pastes20Supertetragonal BaZrS3: A promising perovskite sulphide with giant ferroelectricity and low band gap0From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors18Plasma-enhanced atomic layer deposition as a technique for controlling the composition and properties of indium-based transparent conductive oxides3Investigating the Local Bonding Structure of Amorphous Zinc Tin Oxide to Elucidate the Effect of Altering the Intercation Ratio2High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor30Spectral operator representations4A novel strategy for discovering inorganic solar-cell absorbers: leveraging octahedral features in ABX 3 structures5Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials3Utilization of neural network potential for determining perovskite-type metal oxide photocathodes capable of producing hydrogen0Inverse design of high-performance piezoelectric semiconductors via advanced crystal representation and large language models1Magnetic transparent conductors for spintronic applications3Highly stable inverted perovskite solar cells with all-inorganic selective contact using iron-doped zinc oxide3The structural, electronic and optical properties of cation-disordered (LixNa1-x)2Te alloys0Influence of alloying elements on the stability and magnetic properties of Nd2Fe14B6

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