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RESEARCH PAPER · ACS Applied Materials & Interfaces · 2016

Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection

Hong Q. Ding, Shyam Dwaraknath, Lauren Marie Garten, Paul F. Ndione, David S. Ginley, Kristin Aslaug Persson

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Computational Approach for Epitaxial Polymorph Stabilization through Substrate SelectionOriginalSoft Crystals in Flatland: Unraveling Epitaxial Growth14Influence of amorphous structure on polymorphism in vanadia19Universal Approach for Predicting Crystallography of Heterogeneous Epitaxial Nanocrystals with Multiple Orientation Relationships7First-Principles Investigation of the Epitaxial Stabilization of Oxide Polymorphs: TiO2 on (Sr,Ba)TiO320High-performance thermal sensitive VO 2 (B) thin films prepared by sputtering with TiO 2 (A) buffer layer and first-principles calculations study27Induction time of a polymorphic transformation59Competitive Growth of Scrutinyite (α-PbO2) and Rutile Polymorphs of SnO2 on All Orientations of Columbite CoNb2O6 Substrates26Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides173Oxidation Protection with Amorphous Surface Oxides: Thermodynamic Insights from Ab Initio Simulations on Aluminum69Accelerating the discovery of materials for clean energy in the era of smart automation776Electrical and Optical Properties of VO2 Polymorphic Films Grown Epitaxially on Y‐Stabilized ZrO222Theory‐Guided Synthesis of a Metastable Lead‐Free Piezoelectric Polymorph9Elastic properties of bulk and low-dimensional materials using van der Waals density functional122Predicting Monolayer Oxide Stability over Low-Index Surfaces of TiO2 Polymorphs Using ab Initio Thermodynamics9High-Throughput Screening of Metal–Organic Frameworks for Macroscale Heteroepitaxial Alignment23Topological Hourglass Dirac Semimetal in the Nonpolar Phase of Ag2BiO346Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations14Sharp contrast in the electrical and optical properties of vanadium Wadsley (VmO2m+1,m>1) epitaxial films selectively stabilized on (111)-oriented Y-stabilized ZrO220Database of novel magnetic materials for high-performance permanent magnet development62Thin-Film Processing Routes for Combinatorial Materials Investigations—A Review80The influence of precipitation transformation on Young's modulus and strengthening mechanism of a Cu–Be binary alloy60Density Functional Theory Study of Epitaxially Strained Monolayer Transition Metal Chalcogenides for Piezoelectricity Generation13The synthesis of competing phase GeSe and GeSe 2 2D layered materials32Thermodynamic insights into interfacial interactions in TiN/amorphous Al 2 O 3 heterostructures: ab initio molecular dynamics and first principles investigation4Towards the understanding of the gold interaction with AIII-BV semiconductors at the atomic level7Computational screening of Fe-Ta hard magnetic phases16Matching crystal structures atom-to-atom29Freezing water at constant volume and under confinement62Strain engineering of oxide thin films for photocatalytic applications61Efficient Computational Design of 2D van der Waals Heterostructures: Band-Alignment, Lattice-Mismatch, Web-app Generation and Machine-learning1Metastability at Defective Metal Oxide Interfaces and Nanoconfined Structures45Minimization of Atomic Displacements as a Guiding Principle of the Martensitic Phase Transformation16The first-principles study on the performance of the graphene/WS2 heterostructure as an anode material of Li-ion battery61Phase Selection and Structure of Low-Defect-Density γ-Al2O3 Created by Epitaxial Crystallization of Amorphous Al2O335The effect of nanostructure dimensionality on the photoelectrochemical properties of derived TiO2 films11Interfacial Atomistic Mechanisms of Lithium Metal Stripping and Plating in Solid‐State Batteries109Database Construction for Two-Dimensional Material-Substrate Interfaces8Terahertz and UV–VIS Spectroscopy Evaluation of Copper Doped Zinc Magnesium Titanate Nanoceramics Prepared via Sol-Gel Method32Structural and electrical properties of Co-doped ZnO prepared by DC-Magnetron co-sputtering for spintronic applications0Rational Solid-State Synthesis Routes for Inorganic Materials115Promising anode material BN/VS2 heterostructure for the Li-ion battery: The first-principles study66Structure prediction of epitaxial inorganic interfaces by lattice and surface matching with Ogre19Interfacial Defect of Lithium Metal in Solid‐State Batteries48Interfacial Defect of Lithium Metal in Solid‐State Batteries8Metastable materials discovery in the age of large-scale computation53Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space45Computational synthesis of substrates by crystal cleavage7Influence of vertical strain on the photoelectronic properties of the ReSe2/MoSe2 van der Waals heterostructure13Remarkable-cycle-performance β-bismuthene/graphene heterostructure anode for Li-ion battery17Synthesis and Characterization of the Ternary Nitride Semiconductor Zn2VN3: Theoretical Prediction, Combinatorial Screening, and Epitaxial Stabilization32Review of computational approaches to predict the thermodynamic stability of inorganic solids196Best practices for first-principles simulations of epitaxial inorganic interfaces14Domain epitaxial growth of Ta3N5 film on c-plane sapphire substrate15Epitaxial stabilization of an orthorhombic Mg-Ti-O superconductor4Straightforward strategy for selecting and tuning substrates for two-dimensional material epitaxy9Biaxial strain engineering on the superconducting properties of MgB2 monolayer13Study of the Crystallographic Distortion Mechanism during the Annealing of Kaolinite6Metastable orthorhombic Ta3N5 thin films grown by magnetron sputter epitaxy0Nanophotonic control of thermal emission under extreme temperatures in air28First-Principles Investigation of Morphological Evolution of Tungsten Growth on Alumina Surfaces: Implications for Thin-Film Growth7Multilayer SnS-SnS2@GO heterostructures nanosheet as anode material for Sodium ion battery with high capacity and stability52Physical characteristics of crystal, magnetic and electronic structures of Ce3+-based cubic perovskites CeTmO3 [Tm3+ = Sc, Ti, V] investigated via the first-principles computational utilizing LDA, PBE-GGA and WC-GGA functionals8First-principles based Monte Carlo modeling of the magnetization of oxygen-deficient Fe-substituted SrTiO 33First-principles-driven catalyst design protocol of 2D/2D heterostructures for electro- and photocatalytic nitrogen reduction reaction8High-throughput identification of materials for silicon tandem solar cells0Surface double oxygen defect engineering in button-shaped porous CeO2/WO2.9 heterostructures for excellent n-butanol detection at room temperature20Efficient computational design of two-dimensional van der Waals heterostructures: Band alignment, lattice mismatch, and machine learning53Theoretical Study of Stability of Halogen‐Defective Trihalide Monolayers: Cases of AlI3, AsI3, and IrBr33Structure Prediction of Epitaxial Organic Interfaces with Ogre, Demonstrated for Tetracyanoquinodimethane (TCNQ) on Tetrathiafulvalene (TTF)17Computational Investigations of the Water Structure at the α-Al 2 O 3 (0001)–Water Interface13Chiral model of twisted bilayer graphene realized in a monolayer18Pressure induced electronic and optical responses of vacancy-ordered double perovskites Cs2BX6 (B = Zr, Pd, Sn; X = Cl, Br, I)3High anisotropy in electrical and thermal conductivity through the design of aerogel-like superlattice (NaOH)0.5NbSe221High-throughput ab initio design of atomic interfaces using InterMatch22Hybrid density functional theory calculations for surface damaged phosphate products of laser irradiated KDP crystals5Stacking textured films on lattice-mismatched transparent conducting oxides via matched Voronoi cell of oxygen sublattice61First principles insight on the stability and multiple properties of the Nb2CS2 MXene/MS2 (M=W, Mo, Ta) heterojunction structure8Accelerating the prediction of inorganic surfaces with machine learning interatomic potentials23Theoretical insights into the intercalation mechanism of Li, Na, and Mg ions in a metallic BN/VS 2 heterostructure7Ferro/Nonferroelectric Vertical Heterostructure Superlattice as a Visible-Light-Responsive Photocatalyst: A DFT Prediction9Predicting Phase Stability at Interfaces7Selective phosphate removal with manganese oxide composite anion exchange membranes in membrane capacitive deionization27Structural and mechanical properties of magnetron sputtered (NbxMo1-x)C thin films1Tunable Structured 2D Nanobiocatalysts: Synthesis, Catalytic Properties and New Horizons in Biomedical Applications13Enhancing V2O5 Cathode Performance through Heterostructure Engineering with the Ti3C2O2 MXene: A Computational Study18Insight into graphene/boron arsenide heterostructure used for high-performance lithium-ion battery anode materials: The first principles study6Charge transfer effects in (HfNbTiVZr)C—Shown by ab initio calculations and X‐ray photoelectron spectroscopy5Fast Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites2Theoretical design of graphene/tungsten dichalcogenide (Gr/WX2, X=S, Se) heterostructures used for anode materials of LIBs from DFT calculations5VS2/ Blue Phosphorus composites for high speed lithium ions storage2High-performance Nb alloy featuring a hierarchical carbides configuration for elevated-temperature applications7Enhanced interfacial properties of Ni-coated Ti3C2 MXene on Al-matrix composites: A first-principles investigation3A DFT investigation of nanomaterial BN/WSe2 heterostructure: A potential cadmium adsorbent7Algal synthesis of ZnO-NPs: Effect of the synthesis parameters in the characteristics and properties of the nanomaterial10Investigation of microstructure and electrochemical corrosion tendency of the Al/CeO2 interface in the 7075-CeO2 aluminum matrix composites: experiments and calculations17Kinetic analysis of cathode-solid electrolyte interface in all-solid-state batteries5Structural and electronic features enabling delocalized charge-carriers in CuSbSe215Stability and Electronic Properties of SnS/ZnS Interfaces: A First-Principles Investigation7Structure Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites15Study on stacking faults in the LaMgAg2 phase of Mg-La-Ag alloy1On the generality of a preferred orientation at interfaces of crystals1High-throughput synthesis and evaluation of metal and metal oxide precursor films for two-step conversion to MoSe27Durable Lithium Metal Anodes Enabled by {110}‐Textured Epitaxy on a LiF@Ag Commensurate Heterostructure4Optical and photocatalytic property of zinc sulfide/graphene (ZnS/G) heterostructure using Density Functional Theory (DFT)2An Atomistic Study of Reactivity in Solid-State Electrolyte Interphase Formation for Li/Li7P3S117Screening of p-type transparent conducting materials for binary heavy metal chalcogenides0Spin reorientation and controllable magnetic anisotropy in two-dimensional MnSe2/As van der Waals heterostructures1Synergistic effects in 2D Nb2Se2C/graphene heterostructures for high-performance anode applications3Convergence to Triply Periodic Minimal Surfaces in Crystals0DFT-Informed Machine Learning Prediction of Actinide Doping Energies in Transition-Metal and Lanthanide Oxides0First-Principles Study of a Si2HCl/GaP Heterostructure: A New Material for Photocatalysis and Solar Energy0Mechanistic insight into the effects of A-site doping in perovskite nanorods on interfacial Li-ion and Na-ion transport in polymer–perovskite composite electrolytes0Reversibility and Continuous Deformations0Structural effects of composition tuning in A-site disordered perovskite La 0.5 Li 0.5− x M x TiO 3 (M = Na, K) nanorods for fast interfacial transport for solid composite electrolyte design1Unlocking the potential of a novel 2D VBC and a VBC/graphene heterostructure as efficient hosts for Li-ion batteries0Unraveling interfacial electron transfer dynamics in noble metal cocatalyst modified ferroelectric photocatalysts via nonadiabatic molecular dynamics simulations0Controlled Growth of Rare-Earth-Doped TiO 2 Thin Films on III–V Semiconductors for Hybrid Quantum Photonic Interfaces1FCC-HCP phase transition in ultrathin gold films: A first-principles investigation1First-principles insights into the electronic and optical behavior of ANiO3 perovskites with alkali and alkaline earth metal substitution0Elucidating enhanced Al3+ kinetics in a V2O5/Ti3C2Tx nanocomposite for aqueous aluminium-ion battery cathodes2Electronic and optical property modulation in GaSe/ZrS 2 and Janus GaSe/ZrSTe van der Waals heterostructures under shear strain0Accelerated identification of galvanic corrosion-inhibiting intermetallics in Al alloys via high-throughput DFT calculations and machine learning1Unlocking High-Energy Metal Fluoride Cathodes through Modulated Interfacial Kinetics0Giant perpendicular magnetic anisotropy, above-room-temperature ferromagnetism, and Rashba spin splitting in a van der Waals MnSe2/PtSe2 heterostructure0Systematic modeling of atomic matching in incoherent and heterointerfaces1An Investigation into the Kinetic Persistence of TiO2 Polymorphs Using Machine-Learning-Driven Pathfinding in Crystal Configuration Space0Polarization-driven modulation of electronic properties in Fe3Sn/BaTiO3 heterostructures0First-principles study of neutral alkali-metal (Li, Na, and K) atom adsorption and electronic properties in a MoS2/MoSe2 van der Waals heterostructure0

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  1. Soft Crystals in Flatland: Unraveling Epitaxial Growth

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  2. Influence of amorphous structure on polymorphism in vanadia

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  3. Universal Approach for Predicting Crystallography of Heterogeneous Epitaxial Nanocrystals with Multiple Orientation Relationships

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  4. First-Principles Investigation of the Epitaxial Stabilization of Oxide Polymorphs: TiO2 on (Sr,Ba)TiO3

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  5. High-performance thermal sensitive VO 2 (B) thin films prepared by sputtering with TiO 2 (A) buffer layer and first-principles calculations study

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  7. Competitive Growth of Scrutinyite (α-PbO2) and Rutile Polymorphs of SnO2 on All Orientations of Columbite CoNb2O6 Substrates

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  8. Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides

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  9. Oxidation Protection with Amorphous Surface Oxides: Thermodynamic Insights from Ab Initio Simulations on Aluminum

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  11. Electrical and Optical Properties of VO2 Polymorphic Films Grown Epitaxially on Y‐Stabilized ZrO2

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  16. Topological Hourglass Dirac Semimetal in the Nonpolar Phase of Ag2BiO3

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  45. Metastable materials discovery in the age of large-scale computation

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  46. Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space

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  47. Computational synthesis of substrates by crystal cleavage

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  48. Influence of vertical strain on the photoelectronic properties of the ReSe2/MoSe2 van der Waals heterostructure

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  49. Remarkable-cycle-performance β-bismuthene/graphene heterostructure anode for Li-ion battery

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  50. Synthesis and Characterization of the Ternary Nitride Semiconductor Zn2VN3: Theoretical Prediction, Combinatorial Screening, and Epitaxial Stabilization

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