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RESEARCH PAPER · Physical review. B./Physical review. B · 2017

Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation

Yoyo Hinuma, Yu Kumagai, Isao Tanaka, Fumiyasu Oba

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Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluationOriginalDesigning porous electronic thin-film devices: band offsets and heteroepitaxy49Prediction of Fundamental Properties of Semiconductors and Materials Exploration Using First-Principles Calculations0Theory of ionization potentials of nonmetallic solids26Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides140Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-bodyGWand experiments83Hybrid Density Functional Study of the Local Structures and Energy Levels of CaAl2O4:Ce3+5Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors64Deep 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 advances183High‐Mobility p‐Type and n‐Type Copper Nitride Semiconductors by Direct Nitriding Synthesis and In Silico Doping Design45Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators177Adsorption of PTCDA on NaCl Surfaces with Color Centers: Charge Transfer and Formation of Radical Ions11Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study36Lead-free double perovskites Cs 2 InCuCl 6 and (CH 3 NH 3 ) 2 InCuCl 6 : electronic, optical, and electrical properties53Band Offset Models of Three-Dimensionally Bonded Semiconductors and Insulators15Influence of Spin State and Cation Distribution on Stability and Electronic Properties of Ternary Transition-Metal Oxides36Bulklike band-offset mystery solved through energy minimization: Lessons from perovskite oxide heterojunctions10Machine-Learning-Assisted Development and Theoretical Consideration for the Al2Fe3Si3 Thermoelectric Material99First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs142Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n (S1– x Se x ) m Solid Solutions for Energy Applications16Pressure-induced novel metallic phase in non-stoichiometric cadmium selenides: A first-principles study3Band alignment at surfaces and heterointerfaces of Al2O3 , Ga2O3 , In2O3 , and related group-III oxide polymorphs: A first-principles study56Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO55Effect of annealing in zinc vapors on charge trapping properties of ZnSe, ZnSe(Te) and ZnSe(Al) scintillation crystals: Revealing the mechanisms by DFT computational studies9Band alignment of III-N, ZnO and II–IV-N 2 semiconductors from the electron affinity rule17Band Gap of 3D Metal Oxides and Quasi-2D Materials from Hybrid Density Functional Theory: Are Dielectric-Dependent Functionals Superior?83Hybrid functionals approach for the study of the properties of complex materials for photovoltaic applications0Examination of high-throughput hybrid calculations using coarser reciprocal space meshes10Low-cost alternatives to the Bethe-Salpeter equation: Towards simple hybrid functionals for excitonic effects in solids61Computational functionality‐driven design of semiconductors for optoelectronic applications58Time-dependent density-functional theory for periodic solids: assessment of excitonic exchange–correlation kernels52Influence of interlayer GeOx thickness on band alignment of Al2O3/GeOx/Ge structure3Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors12Surface reconstruction and band alignment of nonmetallic A(II)B(IV)O3 perovskites14Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn–Sham Orbitals for Predicting the Properties of Semiconductors36Ab initio construction of symmetry-adapted k·p Hamiltonians for the electronic structure of semiconductors12Ab Initio Positioning of the Valence and Conduction Bands of Bulk Photocatalysts: Proposition of Absolute Reference Energy28Band alignment at β -Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations37Optical properties of Cs Cu 2 X 3 ( X = Cl , Br , and I ) : A comparative study between hybrid time-dependent density-functional theory and the Bethe-Salpeter equation30Steric hindrance dependence on the spin and morphology properties of highly oriented self-doped organic small molecule thin films17Surface activation by electron scavenger metal nanorod adsorption on TiH 2 , TiC, TiN, and Ti 2 O 311First-principles study of electronic structures and elasticity of Al 2 Fe 3 Si 313Metal Substitution in Rutile TiO2: Segregation Energy and Conductivity12Recommendation of interstitial hydrogen positions in metal oxides9Insights into oxygen vacancies from high-throughput first-principles calculations99Defect formation and carrier compensation in layered oxychalcogenide La 2 CdO 2 Se 2 : an insight from first principles3Robust type-I band alignment in ZnS nanowire/MoTe2 nanotube van der Waals heterostructures4Best practices for first-principles simulations of epitaxial inorganic interfaces14Defect levels of 3dn transition-metal series in wide-gap oxide and fluoride insulators: A first-principles study8First-principles LCPAO approach for insulators under finite electric fields with forces3Computational Screening of p -Type Transparent Conducting Oxides Using the Optical Absorption Spectra and Oxygen-Vacancy Formation Energies35Oxygen vacancies in α-(Al x Ga1−x )2O3 alloys: a first-principles study5Simple and effective screening parameter for range-separated dielectric-dependent hybrids9Reversing doping asymmetry in semiconductor thin films with external voltage4Computational design and exploration of nitride and oxide semiconductors3Slab surface passivation and its application to band offset calculations for polar heterointerfaces of zinc-blende semiconductors6Density functional descriptions of interfacial electronic structure14Absolute deformation potentials and absolute energy levels of III-N, ZnO, and II-IV-N2 semiconductors for optoelectronic applications2Customizing PBE exchange–correlation functionals: a comprehensive approach for band gap prediction in diverse semiconductors27Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a nonempirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory13Modeling the Zigzag Curves of Transition Metal Ions’ Charge Transition Levels in Crystals6Band Alignment of Oxides by Learnable Structural-Descriptor-Aided Neural Network and Transfer Learning19Effect of heat treatment on improving OER activity of NiFeOOH based aerogels: A combined experimental and theoretical study10Effects of atomic vibrations on the electronic structure and the photocatalytic efficiency of α-Fe2O34Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment2First-principles study on defect levels of transition metal ions in near-inverse MgGa2O44Density functional theory calculations of the electronic structure and dielectric properties of metal oxide systems Al2O3, MgO, Cu2O, TiO2, WO36Hybrid density functionals as the workhorse of density functional theory for solids0Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot G0W0 calculation of chalcopyrite semiconductors3Point Defects Analysis and Surface Property Prediction by Machine Learning0Surface reconstruction and band alignment of non-metallic spinel oxides from first principles0Ab-Initio investigation of the structural, electronic, mechanical, thermophysical, and optical properties of the Zintl-phase K₂AgSb ternary compound for optoelectronic applications3Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional8Geometric Isomers of Bipyridinium in Lead Halide Perovskitoids3Machine Learning Prediction of Charged Defect Formation Energies from Crystal Structures1A snapshot of time-dependent density-functional theory17Computational exploration of novel polar oxides: From composition selection to crystal structure prediction1Machine-Learning Prediction of Charged-Defect Formation Energies from Crystal Structures8Theoretical insights into the bipyridine-coordinated single atom catalysis on MoS2 for CO2 reduction reaction1Automated workflow for accurate high-throughput GW calculations using plane waves3Charge transition levels of Ti dopants in oxides: A dielectric-dependent hybrid DFT study1Optimization of periodic thickness on interface roughness in AlAs0.07Sb/AlSb superlattices0Accurate surface and interfacial properties from a nonempirical range-separated dielectric-dependent hybrid functional1First-principles band alignment engineering in polar and nonpolar orientations for wurtzite AlN, GaN, and B x Al 1 − x N alloys1Bandgap engineering and catalysis-relevant H₂O adsorption on anatase TiO₂ (101): the role of Bi alloying and oxygen vacancies in Y1−xBixTiO₂ (Y = Ga, Al, In)0

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  2. Prediction of Fundamental Properties of Semiconductors and Materials Exploration Using First-Principles Calculations

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  3. Theory of ionization potentials of nonmetallic solids

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  4. Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides

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  5. Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-bodyGWand experiments

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  6. Hybrid Density Functional Study of the Local Structures and Energy Levels of CaAl2O4:Ce3+

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  7. Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors

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  8. Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides

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

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  10. High‐Mobility p‐Type and n‐Type Copper Nitride Semiconductors by Direct Nitriding Synthesis and In Silico Doping Design

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  12. Adsorption of PTCDA on NaCl Surfaces with Color Centers: Charge Transfer and Formation of Radical Ions

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  18. Machine-Learning-Assisted Development and Theoretical Consideration for the Al2Fe3Si3 Thermoelectric Material

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  19. First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs

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  20. Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n (S1– x Se x ) m Solid Solutions for Energy Applications

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  21. Pressure-induced novel metallic phase in non-stoichiometric cadmium selenides: A first-principles study

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  22. Band alignment at surfaces and heterointerfaces of Al2O3 , Ga2O3 , In2O3 , and related group-III oxide polymorphs: A first-principles study

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  23. Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO

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