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RESEARCH PAPER · Chemistry of Materials · 2019

Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies

Douglas H. Fabini, Mitchell Koerner, Ram Seshadri

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Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport ProxiesOriginalComputational Screening of Indirect-Gap Semiconductors for Potential Photovoltaic Absorbers60Data-Driven Systematic Search of Promising Photocatalysts for Water Splitting under Visible Light51Examination of high-throughput hybrid calculations using coarser reciprocal space meshes10Prospects for defect engineering in Cu 2 ZnSnS 4 solar absorber films23Lead-free hybrid organic-inorganic perovskites for solar cell applications9Computational screening of magnetocaloric alloys16Computational screening of magnetocaloric alloys16What is a deep defect? Combining Shockley-Read-Hall statistics with multiphonon recombination theory67Solution Deposition of a Bournonite CuPbSbS3 Semiconductor Thin Film from the Dissolution of Bulk Materials with a Thiol-Amine Solvent Mixture35The underappreciated lone pair in halide perovskites underpins their unusual properties191Surface Chemistry of Ternary Nanocrystals: Engineering the Deposition of Conductive NaBiS2 Films15Analysis of optoelectronic and trasnport properties of magnesium based MgSc2X4 (X=S, Se) spinels for solar cell and energy storage device applications69Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries9Density functional theory study of electronic, optical and transport properties of magnesium based MgY2Z4 (Z = S and Se) spinels39Antiperovskite Oxides as Promising Candidates for High-Performance Ferroelectric Photovoltaics: First-Principles Investigation on Ba4As2O and Ba4Sb2O19Study of optoelectronic and transport properties of MgLu2Z4 (Z=S, Se) spinels for optoelectronic and energy harvesting applications54High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers47Supramolecular organization of the organic-inorganic hybrid [{p-(CH3)2NH—C6H4—NH3}2Cl][BiI6]: assembly of a three-dimensional structure via covalent and non-covalent interactions8Chemically Controllable Magnetic Transition Temperature and Magneto‐Elastic Coupling in MnZnSb Compounds18Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations80Identification of Excitons and Biexcitons in Sb 2 Se 3 under High Photoluminescence Excitation Density20Interplay between Valence Band Tuning and Redox Stability in SnTiO3: Implications for Directed Design of Photocatalysts31Electronic structure of the bond disproportionated bismuthate Ag2BiO34Nanogenerator for determination of acoustic power in ultrasonic reactors31Materials design, synthesis, and transport properties of disordered rare-earth Zintl bismuthides with the anti -Th 3 P 4 structure type8Semiconducting silicon–phosphorus frameworks for caging exotic polycations10Ternary colloidal semiconductors for energy applications0Structural diversity among multinary pnictide oxides: a minireview focused on semiconducting and superconducting heteroanionic materials18Chemistry, Structure, and Function of Lone Pairs in Extended Solids117Scale-invariant machine-learning model accelerates the discovery of quaternary chalcogenides with ultralow lattice thermal conductivity39Electronic Structure, Optical, and Elastic Properties of AgGaS2 Crystal: Theoretical Study5Solution-Grown Ternary Semiconductors: Nanostructuring and Stereoelectronic Lone Pair Distortions in I–V–VI 2 Materials27Designing limiting-efficiency BaSi 2 solar cells by device simulation and computational material screening26A Challenge toward Novel Quaternary Sulfides SrLnCuS3 (Ln = La, Nd, Tm): Unraveling Synthetic Pathways, Structures and Properties19Defect mitigation in mixed valence halide perovskite0Electronic structure and optical properties of the Ag 3 SbS 3 crystal: experimental and DFT studies3Exploiting the fraternal twin nature of thermoelectrics and topological insulators in Zintl phases as a tool for engineering new efficient thermoelectric generators26High-throughput identification of materials for silicon tandem solar cells0Stability and synthesis across barium tin sulfide material space12Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S1–xSex)38Designing transparent conductors using forbidden optical transitions28Tilt-induced charge localisation in phosphide antiperovskite photovoltaics2СИНТЕЗ ТА СТРУКТУРНА ГОМОГЕННІСТЬ ПІРАРГІРИТУ0Optimization of preparation conditions and design of device configurations for Cu 3 AsS 4 solar cells: a combined study of first-principles calculations and SCAPS-1D device simulations4Prediction of ternary alkaline-earth metal Sn( ii ) and Pb( ii ) chlorides with potential applications as p-type transparent conductors4Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber47Stability, Chemical Bonding, and Electron Lone Pair Localization in AsN at High Pressure by Density Functional Theory Calculations3Radiative transitions in undoped and Mn-doped CdGeP2 crystals2Crystal Growth of Quaternary AkRE 2 Si 2 S 8 (Ak = Ca and Sr; RE = La–Tb) Thiosilicates Using Flux-Assisted Boron Chalcogen Mixture Method: Exploring X-ray Scintillation, Luminescence, and Magnetic Properties11Promising photovoltaic, optoelectronic and p-type thermoelectric Sr4Pn2O (Pn = Sb, Bi) compounds: A first principles study12Exploring the physical properties of novel ACu3S3 (A = Sc, Y) semiconductors via first-principles calculation3Exploring the optoelectronic and transport properties of novel ternary spinel semiconductors via first-principles calculation2Multi-Doping Exploration of (Sb, Bi and Ba) by First Principles on Ordered Zn–Si–P Compounds as High-Performance Anodes for Next-Generation Li-Ion Batteries6Investigating novel Mo2X3S (X = Se, Te) materials: probing the influence of chalcogen substitution on electronic, optical, and thermoelectric properties3Low‐Temperature Synthesis of Stable CaZn 2 P 2 Zintl Phosphide Thin Films as Candidate Top Absorbers15Assessing Carrier Mobility, Dopability, and Defect Tolerance in the Chalcogenide Perovskite Ba Zr S 328Antibonding valence states induce low lattice thermal conductivity in metal halide semiconductors27Structural and optoelectronic potential of Ag₂BiO₃-embedded red lead silver-bismuth borate glass-ceramics2A novel strategy for discovering inorganic solar-cell absorbers: leveraging octahedral features in ABX 3 structures5An approach towards next-generation hydrogen storage: a DFT study on A 2 LiTiH 6 (A = K, Ca) perovskite hydrides48Thermoelectric Properties of Antiperovskite X3SiO (X = Sr and Ba)0First Principles Calculations of Structural, Phonon, Mechanical, Optoelectronic, Photovoltaic, Thermoelectric and Thermodynamic Properties of Inorganic Novel Cubic Halide Perovskites Ca3AsX3 (X = Br, I) a DFT Study4Numerical analysis of ternary chalcopyrite-type ZnGeAs 2 -based photosensor and solar cell3Ternary Antimony Selenide Semiconductors: Synthesis, Crystal Structure, Electronic Structure, and Optical Properties5The carbon cost of materials discovery: Can machine learning really accelerate the discovery of new photovoltaics?5Combinatorial Co-sputtering of Mg–Bi–O thin films: structural evolution and tunable optoelectronic properties0Crystal Growth of Quaternary RE 2 EuSi 2 S 8 ( RE = Ce–Nd, Sm, Gd, Tb) Using Flux-Assisted Boron Chalcogen Mixture (BCM) Method: Investigation of Magnetic and Luminescence Properties4Discovering new photovoltaics using optimal transport theory0Toward Efficient Photovoltaics with BaCd2P2: A First-Principles and SCAPS-1D Investigation1Data-driven discovery of high-performance quaternary chalcogenide photovoltaics1Investigate Pressure Dependent Electronic, Optical, and Thermoelectric Properties of MgLu 2 X 4 (X = S, Se) Through FP ‐ APW +lo0Antibonding Lone Pairs as Hidden Drivers of Bonding, Dynamics, and Energy Performance0Theoretical analysis of the photovoltaic performance of a high-efficiency ZnGa2Te4-based solar cell0Density Functional Study of the Electronic, Photovoltaic, Elastic, and Infrared Properties of P‐62m Na X P ( X = Sr, Ba)0Structural, optical, electrical and photoresponse characteristics of Bridgman-grown SbSnS3 single crystal0(Nd3SiS7)2(Nd3SiS4BS3): A mixed metal thioborate-thiosilicate0

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  1. Computational Screening of Indirect-Gap Semiconductors for Potential Photovoltaic Absorbers

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  2. Data-Driven Systematic Search of Promising Photocatalysts for Water Splitting under Visible Light

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  3. Examination of high-throughput hybrid calculations using coarser reciprocal space meshes

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  4. Prospects for defect engineering in Cu 2 ZnSnS 4 solar absorber films

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  5. Lead-free hybrid organic-inorganic perovskites for solar cell applications

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  6. Computational screening of magnetocaloric alloys

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  7. Computational screening of magnetocaloric alloys

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  8. What is a deep defect? Combining Shockley-Read-Hall statistics with multiphonon recombination theory

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  9. Solution Deposition of a Bournonite CuPbSbS3 Semiconductor Thin Film from the Dissolution of Bulk Materials with a Thiol-Amine Solvent Mixture

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  10. The underappreciated lone pair in halide perovskites underpins their unusual properties

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  11. Surface Chemistry of Ternary Nanocrystals: Engineering the Deposition of Conductive NaBiS2 Films

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  12. Analysis of optoelectronic and trasnport properties of magnesium based MgSc2X4 (X=S, Se) spinels for solar cell and energy storage device applications

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  14. Density functional theory study of electronic, optical and transport properties of magnesium based MgY2Z4 (Z = S and Se) spinels

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  15. Antiperovskite Oxides as Promising Candidates for High-Performance Ferroelectric Photovoltaics: First-Principles Investigation on Ba4As2O and Ba4Sb2O

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  16. Study of optoelectronic and transport properties of MgLu2Z4 (Z=S, Se) spinels for optoelectronic and energy harvesting applications

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  18. Supramolecular organization of the organic-inorganic hybrid [{p-(CH3)2NH—C6H4—NH3}2Cl][BiI6]: assembly of a three-dimensional structure via covalent and non-covalent interactions

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  19. Chemically Controllable Magnetic Transition Temperature and Magneto‐Elastic Coupling in MnZnSb Compounds

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  20. Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations

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  21. Identification of Excitons and Biexcitons in Sb 2 Se 3 under High Photoluminescence Excitation Density

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  22. Interplay between Valence Band Tuning and Redox Stability in SnTiO3: Implications for Directed Design of Photocatalysts

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  23. Electronic structure of the bond disproportionated bismuthate Ag2BiO3

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  33. Designing limiting-efficiency BaSi 2 solar cells by device simulation and computational material screening

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  35. Defect mitigation in mixed valence halide perovskite

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