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RESEARCH PAPER · Applied Physics Express · 2018

Design and exploration of semiconductors from first principles: A review of recent advances

Fumiyasu Oba, Yu Kumagai

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Design and exploration of semiconductors from first principles: A review of recent advancesOriginalEmergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression21Towards bipolar tin monoxide: Revealing unexplored dopants19Wavelength-Tunable Band-Edge Photoluminescence of Nonstoichiometric Ag–In–S Nanoparticles via Ga3+ Doping97Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study36Microscopic approach to the thermal transport in model non conducting oxides under extreme conditions0Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels15CdTe Thin Films: Deposition Techniques and Applications23Accelerated Data-Driven Accurate Positioning of the Band Edges of MXenes67Native point defects and carbon clusters in 4H-SiC: A hybrid functional study95First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs142Defects-induced nonlinear saturable absorption mechanism in europium-doped ZnO nanoparticles synthesized by facile hydrothermal method56Point Defects in Non-metallic Materials from First Principles0First-principles calculations and experimental investigation on SnO2@ZnO heterojunction photocatalyst with enhanced photocatalytic performance115Functional Oxides for Photoneuromorphic Engineering: Toward a Solar Brain52Substitutional Si impurities in monolayer hexagonal boron nitride23Band alignment at surfaces and heterointerfaces of Al2O3 , Ga2O3 , In2O3 , and related group-III oxide polymorphs: A first-principles study56Automated high-throughput Wannierisation56Theoretical prediction of strain-induced carrier effective mass modulation in 4H-SiC and GaN22Characterization of band offsets in AlxIn1-xAsySb1-y alloys with varying Al composition24Machine-learning-assisted thin-film growth: Bayesian optimization in molecular beam epitaxy of SrRuO3 thin films127Evidence of defect band mechanism responsible for band gap evolution in (ZnO)1−x(GaN)x alloys15Defect-induced exciton localization in bulk gallium nitride from many-body perturbation theory14Examination of high-throughput hybrid calculations using coarser reciprocal space meshes10Ab initio modeling of 2D and quasi-2D lead organohalide perovskites with divalent organic cations and a tunable band gap10Database-Driven High-Throughput Calculations and Machine Learning Models for Materials Design19Hybrid density functional studies of native defects and H impurities in wurtzite CdSe13Transition Metal-Hyperdoped InP Semiconductors as Efficient Solar Absorber Materials13Temperature dependences of photoluminescence intensities observed from AgInGaS and AgInGaS/GaSx core–shell nanoparticles3Extrapolated Defect Transition Level in Two-Dimensional Materials: The Case of Charged Native Point Defects in Monolayer Hexagonal Boron Nitride33Shape-dependant photocatalytic and antimicrobial activity of ZnO nanostructures when conjugated to graphene quantum dots26Theoretical exploration of mixed-anion antiperovskite semiconductors M3XN(M=Mg,Ca,Sr,Ba;X=P,As,Sb,Bi)40Surface reconstruction and band alignment of nonmetallic A(II)B(IV)O3 perovskites14Automated high-throughput Wannierisation67First-principles calculation of shift current in chalcopyrite semiconductor ZnSnP227Tuned and screened range-separated hybrid density functional theory for describing electronic and optical properties of defective gallium nitride20Ultrasonically controlled growth of monodispersed octahedral BiVO4 microcrystals for improved photoelectrochemical water oxidation25Wide‐Range‐Tunable p‐Type Conductivity of Transparent CuI1−xBrx Alloy41AI-Optimized Semiconductor Architectures: The Convergence of Deep Learning and Custom Hardware Design0Artificial intelligence for photonics and photonic materials63Bistability and metastability of oxygen vacancies in amorphous Al2O3: A possible origin of resistance switching mechanism8Unraveling crystal symmetry and strain effects on electronic band structures of SiC polytypes11Machine learning models for predicting the dielectric constants of oxides based on high-throughput first-principles calculations96Critical review of machine learning applications in perovskite solar research139Recent advances and prospects of D 1 :D 2 :A non-fullerene ternary polymer solar cells29Oxygen-Induced Reversible Sn-Dopant Deactivation between Indium Tin Oxide and Single-Crystalline Oxide Nanowire Leading to Interfacial Switching8Influences of grain size, alloy composition, and temperature on mechanical characteristics of Si100-xGex alloys during indentation process28Band alignment of β-(AlxGa1−x)2O3 alloys via atomic solid-state energy scale approach14Ground state charge density prediction in C-BN nanoflakes using rotation equivariant feature-free artificial neural networks3Charge-Dependent Fermi Level of Graphene Oxide Nanoflakes from Machine Learning10Surface activation by electron scavenger metal nanorod adsorption on TiH 2 , TiC, TiN, and Ti 2 O 311Surface and morphological studies of LiNbO 3 : p-type semiconductivity on stoichiometric surfaces11Progress in Modeling Compound Semiconductor Epitaxy: Unintentional Doping in GaN MOVPE17Enhancement of pH Tolerance in Conductive Al-Doped ZnO Nanofilms via Sequential Annealing8Room-temperature synthesis of earth-abundant semiconductor ZnSiN2 on amorphous carbon6The viability of alternative and nontoxic chlorine containing compounds for thermal treatment of ultrathin CdTe (≤1.0 μm) films5SrZn2N2 as a Solar Absorber: Theoretical Defect Chemistry and Synthesis by Metal Alloy Nitridation21Influence of substrate temperature on the growth properties of Ag-doped SnS films deposited by sputtering method15Enhanced extreme ultraviolet high-harmonic generation from chromium-doped magnesium oxide48New 122-materials for optoelectronic applications: An ab-initio comparison analysis4Accurate prediction of bonding properties by a machine learning–based model using isolated states before bonding6DFT approaches unraveling the surface and morphological properties of MnMoO433Point defects in p -type transparent conductive CuMO2 ( M=Al , Ga, In) from first principles22A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation28Theoretical Prediction and Thin-Film Growth of the Defect-Tolerant Nitride Semiconductor YZn3N312Inq , a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory28Recommendation of interstitial hydrogen positions in metal oxides9Insights into oxygen vacancies from high-throughput first-principles calculations99Water Gas Shift Reaction Activity on Fe (110): A DFT Study10Adsorption of Inorganic Anions on Anatase TiO 2 (101) Surface: A First-Principles Study1Data-driven design of novel halide perovskite alloys73Defect formation and carrier compensation in layered oxychalcogenide La 2 CdO 2 Se 2 : an insight from first principles3Discovery and Development of Semiconductors and Structures for Photoelectrochemical Energy Conversion2Competing Superior Electronic Structure and Complex Defect Chemistry in Quasi-One-Dimensional Antimony Chalcogenide Photovoltaic Absorbers25Adaptive sampling methods via machine learning for materials screening9Universal machine learning framework for defect predictions in zinc blende semiconductors56A first principles investigation of ternary and quaternary II–VI zincblende semiconductor alloys13Accelerating photo-thermal CO2 reduction to CO, CH4 or methanol over metal/oxide semiconductor catalysts46Cost-effective calculation of defects in Si using hybrid density functional with downsampled reciprocal grids1Prediction of nature of band gap of perovskite oxides (ABO3) using a machine learning approach71Unraveling the MnMoO4 polymorphism: a comprehensive DFT investigation of α, β, and ω phases15Intrinsic physics in magnetic Weyl semimetal SrRuO3 films addressed by machine-learning-assisted molecular beam epitaxy13Mixed Anion Semiconductor In8S2.82Te6.18(Te2)33Modelling Interfaces in Thin-Film Photovoltaic Devices27Anharmonic phonon renormalization and thermal transport in the type-I Ba8Ga16Sn30 clathrate from first principles17Generative design of stable semiconductor materials using deep learning and density functional theory24Doping Effect and Li-Ion Conduction Mechanism of A Li 6 X O 6 ( A = K or Rb and X = Pentavalent): A First-Principles Study3Using neural network potentials to study defect formation and phonon properties of nitrogen vacancies with multiple charge states in GaN13Hole-Doping to a Cu(I)-Based Semiconductor with an Isovalent Cation: Utilizing a Complex Defect as a Shallow Acceptor40Dielectric Properties and Flexibility of Polyacrylonitrile/Graphene Oxide Composite Nanofibers65Theoretical insight into the electronic, optical, and photocatalytic properties and quantum capacitance of Sc2CT2 (T = F, P, Cl, Se, Br, O, Si, S, OH) MXenes41Unique Atomic and Electronic Structures of Oxygen Vacancies in Amorphous SnO2from First Principles and Informatics15Trends in opto-electronic properties of MgxZn1-xSnN2 using first principles methods4Native defects in monolayer GaS and GaSe: Electrical properties and thermodynamic stability10Cu 2 SiSe 3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites16Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder10Recent Advances in Functional Transparent Semiconductor Films and Coatings7DFT-D3 study of two-dimensional polymerization of C60 crystal under high pressure1Theoretical design of optoelectronic semiconductors2Unlocking the electronic, optical and transport properties of semiconductor coupled quantum dots using first principles methods2Chemical Trends of Surface Reconstruction and Band Positions of Nonmetallic Perovskite Oxides from First Principles19Band alignment at the strontium germanate interface with silicon1Effect of Mn doping at different sites on the structural and electronic properties of ZnO quantum dots1Ag doping effect on electronic and thermoelectric properties of SrTiO3 (0 0 1) surface6Oxygen vacancies in α-(Al x Ga1−x )2O3 alloys: a first-principles study5Revisiting the substitutional Mg acceptor binding energy of AlN11Computational design and exploration of nitride and oxide semiconductors3Slab surface passivation and its application to band offset calculations for polar heterointerfaces of zinc-blende semiconductors6Fully autonomous materials screening methodology combining first-principles calculations, machine learning and high-performance computing system7A DFT study on the mechanical, electronic, thermodynamic, and optical properties of GaN and AlN counterparts of biphenylene network22Four-electron negative- U vacancy defects in antimony selenide25Ideal Vacuum-Based Efficient and High-Throughput Computational Screening of Type II Heterojunctions3First Principles Enhanced Electronic Band Structure of Back Contact in CdTe Solar Cells using DFT+U Method0Carrier generation and compensation mechanism in La 2 SnO 2 S 31Magneto-optical properties of heavily Fe-doped GaAs: a density functional approach2Nature-inspired and computer-aided approaches to enable improved photovoltaic materials, more efficient processing, and novel devices0Photovoltaics overview: Historical background and current technologies3Substitutional alloying using crystal graph neural networks3Influence of the oxygen vacancy and Ag-doping on the magnetic and electronic properties of the SrFeO3 material14Advances in materials informatics: a review42Corrections on formation energies and eigenvalues of point defect calculations in two-dimensional materials7Lightweight and high-precision materials property prediction using pre-trained Graph Neural Networks and its application to a small dataset7Ultra-thin CdTe film properties enhancement via eco-friendly MgCl2-assisted thermal treatment8Prediction of Feasibility of Polaronic OER on (110) Surface of Rutile TiO26Comprehensive Analysis of Advancements and Challenges in Smartphone Semiconductor Technology3Band Alignment of Oxides by Learnable Structural-Descriptor-Aided Neural Network and Transfer Learning19A guide to discovering next-generation semiconductor materials using atomistic simulations and machine learning14Ca‐Doped PrFeO3 Photocathodes with Enhanced Photoelectrochemical Activity2Prediction of Feasibility of Polaronic OER on the (110) Surface of Rutile TiO 21Upper efficiency limit of Sb2Se3 solar cells79Unraveling the influence of defects and morphology on TiSe2 properties from a DFT approach0Machine-Learning-Based Interatomic Potentials for Group IIB to VIA Semiconductors: Toward a Universal Model12Nanostructural modulation of Schottky barrier in Au/α-MoO3 heterojunction via Au nanoparticle size control12Advancements and Challenges in the Integration of Indium Arsenide and Van der Waals Heterostructures16Target Material Property‐Dependent Cluster Analysis of Inorganic Compounds4Ferromagnetism in heavily Fe-doped GaAs: a DFT study5Size-Dependent Isovalent Impurity Doping for Ambipolar Control in Cu3N7Investigation of PCVSi − defect in 4H–SiC as a candidate for a qubit1Investigating the atomic structures and electronic properties of WS2 thin films with sulfur vacancies via a neural network potential-aided first-principles study3Native defects and p -type dopability in transparent β - Te O 2 : A first-principles study12Improving the high-voltage insulation properties of polypropylene by introducing trace addition of polyvinylidene fluoride: An experimental and simulation study8Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment2Transistor based electrochemical devices: fundamentals to applications2Advancing Solar Cell Efficiency: Performance Insights Into Low Lead CsPb0.625Zn0.375I2Cl Perovskite Solar Cell2Universal Polaronic Behavior in Elemental Doping of MoS2 from First-Principles27Artificial Neural Network-Based Prediction and Optimization of Polymer Membrane for Alkaline Water Electrolysis2Exploring Intrinsic and Extrinsic p-Type Dopability of Atomically Thin β-TeO2 from First Principles12The light detection performance of ZnO‐based Schottky‐type photodetector as a function of changing solution molarity17Electronic properties of metal oxides0Photonics Meets AI: Driving the Future of Technological Advancement0Pressure-dependent optoelectronic properties of antiperovskite derivatives X 3 AsCl 3 (X = Mg, Ca, Sr, Ba): a first-principles study8

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  2. Towards bipolar tin monoxide: Revealing unexplored dopants

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  3. Wavelength-Tunable Band-Edge Photoluminescence of Nonstoichiometric Ag–In–S Nanoparticles via Ga3+ Doping

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  4. Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study

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  5. Microscopic approach to the thermal transport in model non conducting oxides under extreme conditions

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  6. Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels

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  11. Defects-induced nonlinear saturable absorption mechanism in europium-doped ZnO nanoparticles synthesized by facile hydrothermal method

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  18. Theoretical prediction of strain-induced carrier effective mass modulation in 4H-SiC and GaN

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  40. Bistability and metastability of oxygen vacancies in amorphous Al2O3: A possible origin of resistance switching mechanism

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  46. Influences of grain size, alloy composition, and temperature on mechanical characteristics of Si100-xGex alloys during indentation process

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  47. Band alignment of β-(AlxGa1−x)2O3 alloys via atomic solid-state energy scale approach

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  48. Ground state charge density prediction in C-BN nanoflakes using rotation equivariant feature-free artificial neural networks

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  49. Charge-Dependent Fermi Level of Graphene Oxide Nanoflakes from Machine Learning

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  50. Surface activation by electron scavenger metal nanorod adsorption on TiH 2 , TiC, TiN, and Ti 2 O 3

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