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RESEARCH PAPER · npj Computational Materials · 2023

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

Danny Broberg, Kyle Bystrom, Shivani Srivastava, Diana Dahliah, Benjamin A. D. Williamson, Leigh Weston, David O. Scanlon, Gian‐Marco Rignanese, Shyam Dwaraknath, Joel Basile Varley, Kristin Aslaug Persson, Mark Asta, Geoffroy Hautier

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High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applicationsOriginalFirst-principles study of intrinsic and hydrogen point defects in the earth-abundant photovoltaic absorber Zn 3 P 29Imperfections are not 0 K: free energy of point defects in crystals59Designing transparent conductors using forbidden optical transitions28High-throughput identification of spin-photon interfaces in silicon39Point Defects in Silicon-Doped β-Ga 2 O 3 : Hybrid-DFT Calculations21Defects go green: using defects in nanomaterials for renewable energy and environmental sustainability10Predictions of delafossite-hosted honeycomb and kagome phases1Accelerating defect predictions in semiconductors using graph neural networks39doped: Python toolkit for robust and repeatable charged defect supercell calculations90A guide to discovering next-generation semiconductor materials using atomistic simulations and machine learning14Machine-learning structural reconstructions for accelerated point defect calculations47Metastable defect phase diagrams as roadmap to tailor chemically driven defect formation26From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors18Nonlocal machine-learned exchange functional for molecules and solids21Studying the Defects in Spinel Compounds: Discovery, Formation Mechanisms, Classification, and Influence on Catalytic Properties99High-throughput assessment of the controllability of a nuclear-spin register coupled to a defect2Atomate2: modular workflows for materials science42High throughput screening of Ohmic contacts in 2D metal–semiconductor van der Waals heterojunctions13Investigation of Structural, Electronic and Optical Properties of CoX3(X = As, P, Sb) Using FP-LAPW Method0Pseudo-lithium vacancies in hydrogen rich Li 3 OCl2Revisiting Cobalt Dopability in GeTe System to Design Modulation‐Doped Thermoelectrics17Systematic softening in universal machine learning interatomic potentials145Defect modeling in semiconductors: the role of first principles simulations and machine learning17Advances in theory and computational methods for next-generation thermoelectric materials9Unveiling defect physics in gapped metals: a theoretical investigation into defect formation and electronic structure interplay3PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals4Instability of A B O 3 perovskite surfaces induced by vacancy formation ( A = Ca , Sr , Ba ; B = Ti , Zr , Sn )4High-throughput DFT screening of transition metal-graphyne single-atom catalysts for oxygen reduction reaction2Recent Advances in Crystalline Architecture and Defect Engineering of 3D‐Printed Metals for Biomedical Breakthroughs: A Comprehensive Review12First principles investigation of dopants and defect complexes in CdSe x Te 1 − x7Microscopic response of 1,1-diamino-2,2-dinitroethylene under external electric field0Defect Diffusion Graph Neural Networks for Materials Discovery in High-Temperature Energy Applications5Accelerated discovery of hydrogen storage hydride perovskites: A combined machine learning and first-principles approach8Li + diffusion in crystalline lithium silicides: influence of extrinsic point defects and structural complexity0Formation of native defects in boron arsenide and their impact on thermal conductivity6Tandem Takeoff: Powering Tomorrow with Industrial‐Grade Perovskite/Silicon Solar Cells11Comprehensive Study on the Structural, Electronic, and Optical Properties of FAGeBr3: A Promising Hybrid Perovskite for Energy Conversion Devices0DeFecT-FF: a machine learning force field framework for high throughput defect modeling in CdTe-based solar cells4The effect of the A-site cation on the phase transition temperature of metal halide perovskites0Machine learning interatomic potentials accelerate defect exploration in amorphous silica0Guidelines for robust and reproducible point defect simulations in crystals16First-principles calculations of relaxation volumes and stability of charged defects in magnesium oxide at high pressure1Machine Learning Interatomic Potentials Enable Molecular Dynamics Simulations of Doped MoS 22Accelerated Percolation Path Identification in Twisted Bilayer Graphene1Spinel NiCo 2 O 4 ‐Based Materials for High‐Performance Supercapacitors: Experimental and Theoretical Insights4Designing ZnS-based photocatalytic systems: From defect engineering to structure–Activity relationships and functional applications2Accelerating point-defect simulations using data-driven and machine learning approaches2First-principles-based search for emergent topological spin textures in transition-metal dichalcogenide monolayers0Towards the predictive design of quantum defects for next-generation quantum technologies1High-throughput screening of MN₂/XYAZ₂ van der Waals heterostructures: Controllable Schottky-to-Ohmic contact conversion via electric field modulation0LLM-Assembled Multiscale Cascades for High-Throughput Screening: The Case of Thermoelectric Materials0Exploring the impact of magnesium on the electronic properties of chromium–aluminium oxides (Al x Cr1− x )2O3 for high-temperature thermal energy storage applications0First-principles dopant screening to suppress shallow traps in HfO2 charge-trap layers for 3D nand flash memory0A review of transition metal-based double perovskite oxides for photovoltaic applications0Biofabrication Strategies for Biodegradable Piezoelectric Interfaces Toward Bioelectronic Systems0Defect chemistry in electrocatalysis: mechanistic insights and design principles for sustainable energy conversion and environmental remediation0

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  1. First-principles study of intrinsic and hydrogen point defects in the earth-abundant photovoltaic absorber Zn 3 P 2

    Journal of Materials Chemistry A · 2023-01-01

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  2. Imperfections are not 0 K: free energy of point defects in crystals

    Chemical Society Reviews · 2023-01-01

    Irea Mosquera‐Lois, Seán R. Kavanagh, Johan Klarbring, Kasper Tolborg, Aron Walsh

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  3. Designing transparent conductors using forbidden optical transitions

    Matter · 2023-09-01

    Rachel Woods‐Robinson, Yihuang Xiong, Jimmy‐Xuan Shen, Nicholas Winner, Matthew K. Horton, Mark Asta, Alex M. Ganose, Geoffroy Hautier, Kristin Aslaug Persson

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  4. High-throughput identification of spin-photon interfaces in silicon

    Science Advances · 2023-10-04

    Yihuang Xiong, Céline Bourgois, Natalya Sheremetyeva, Wei Chen, Diana Dahliah, Hanbin Song, Jiongzhi Zheng, Sinéad M. Griffin, Alp Sipahigil, Geoffroy Hautier

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  5. Point Defects in Silicon-Doped β-Ga 2 O 3 : Hybrid-DFT Calculations

    ACS Omega · 2023-11-09

    Asiye Shokri, Yevgen Melikhov, Yevgen Syryanyy, Iraida N. Demchenko

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  6. Defects go green: using defects in nanomaterials for renewable energy and environmental sustainability

    Frontiers in Nanotechnology · 2023-11-16

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  7. Predictions of delafossite-hosted honeycomb and kagome phases

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    Jaron T. Krogel, Tom Ichibha, Kayahan Saritas, Mina Yoon, Fernando Agustín Reboredo

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  8. Accelerating defect predictions in semiconductors using graph neural networks

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  9. doped: Python toolkit for robust and repeatable charged defect supercell calculations

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  10. A guide to discovering next-generation semiconductor materials using atomistic simulations and machine learning

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  11. Machine-learning structural reconstructions for accelerated point defect calculations

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  12. Metastable defect phase diagrams as roadmap to tailor chemically driven defect formation

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    Ali Tehranchi, S. Zhang, Ali Zendegani, Christina Scheu, Tilmann Hickel, Jörg Neugebauer

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  13. From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors

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    Rachel Woods‐Robinson, Monica Morales‐Masis, Geoffroy Hautier, Andrea Crovetto

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  14. Nonlocal machine-learned exchange functional for molecules and solids

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  15. Studying the Defects in Spinel Compounds: Discovery, Formation Mechanisms, Classification, and Influence on Catalytic Properties

    Nanomaterials · 2024-10-12

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  16. High-throughput assessment of the controllability of a nuclear-spin register coupled to a defect

    Physical Review Applied · 2024-11-25

    Filippos Dakis, Evangelia Takou, Edwin Barnes, Sophia E. Economou

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  17. Atomate2: modular workflows for materials science

    Digital Discovery · 2025-01-01

    Alex M. Ganose, Hrushikesh P. Sahasrabuddhe, Mark Asta, Kevin Beck, Tathagata Biswas, Alexander Bonkowski, Joana Bustamante, Xin Chen, Yuan Chiang, D. C. Chrzan, Jacob M. Clary, Orion Cohen, Christina Ertural, Max C. Gallant, Janine George, Sophie Gerits, Rhys E. A. Goodall, Rishabh D. Guha, Geoffroy Hautier, Matthew K. Horton, Théo Jaffrelot Inizan, Aaron D. Kaplan, Ryan Kingsbury, Matthew C. Kuner, Bryant Y. Li, Xavier Linn, Matthew J. McDermott, Rohith Srinivaas Mohanakrishnan, Aakash Ashok Naik, Jeffrey B. Neaton, Shehan M. Parmar, Kristin Aslaug Persson, Guido Petretto, Thomas A. R. Purcell, Francesco Ricci, Benjamin Rich, Janosh Riebesell, Gian‐Marco Rignanese, Andrew Rosen, Matthias Scheffler, Jonathan Schmidt, Jimmy‐Xuan Shen, Andrei Sobolev, Ravishankar Sundararaman, Cooper R. Tezak, Victor Trinquet, Joel Basile Varley, Derek Vigil‐Fowler, Duo Wang, David Waroquiers, Mingjian Wen, Han Yang, Hui Zheng, Jiongzhi Zheng, Zhuoying Zhu, Anubhav Jain

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  18. High throughput screening of Ohmic contacts in 2D metal–semiconductor van der Waals heterojunctions

    Nanoscale · 2025-01-01

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  19. Investigation of Structural, Electronic and Optical Properties of CoX3(X = As, P, Sb) Using FP-LAPW Method

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  20. Pseudo-lithium vacancies in hydrogen rich Li 3 OCl

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  21. Revisiting Cobalt Dopability in GeTe System to Design Modulation‐Doped Thermoelectrics

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  22. Systematic softening in universal machine learning interatomic potentials

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  24. Advances in theory and computational methods for next-generation thermoelectric materials

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  26. PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

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  28. High-throughput DFT screening of transition metal-graphyne single-atom catalysts for oxygen reduction reaction

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  29. Recent Advances in Crystalline Architecture and Defect Engineering of 3D‐Printed Metals for Biomedical Breakthroughs: A Comprehensive Review

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  30. First principles investigation of dopants and defect complexes in CdSe x Te 1 − x

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  31. Microscopic response of 1,1-diamino-2,2-dinitroethylene under external electric field

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  32. Defect Diffusion Graph Neural Networks for Materials Discovery in High-Temperature Energy Applications

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  33. Accelerated discovery of hydrogen storage hydride perovskites: A combined machine learning and first-principles approach

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  34. Li + diffusion in crystalline lithium silicides: influence of extrinsic point defects and structural complexity

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  35. Formation of native defects in boron arsenide and their impact on thermal conductivity

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  36. Tandem Takeoff: Powering Tomorrow with Industrial‐Grade Perovskite/Silicon Solar Cells

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  37. Comprehensive Study on the Structural, Electronic, and Optical Properties of FAGeBr3: A Promising Hybrid Perovskite for Energy Conversion Devices

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  38. DeFecT-FF: a machine learning force field framework for high throughput defect modeling in CdTe-based solar cells

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  39. The effect of the A-site cation on the phase transition temperature of metal halide perovskites

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  40. Machine learning interatomic potentials accelerate defect exploration in amorphous silica

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  41. Guidelines for robust and reproducible point defect simulations in crystals

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  42. First-principles calculations of relaxation volumes and stability of charged defects in magnesium oxide at high pressure

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  43. Machine Learning Interatomic Potentials Enable Molecular Dynamics Simulations of Doped MoS 2

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  44. Accelerated Percolation Path Identification in Twisted Bilayer Graphene

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  45. Spinel NiCo 2 O 4 ‐Based Materials for High‐Performance Supercapacitors: Experimental and Theoretical Insights

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  46. Designing ZnS-based photocatalytic systems: From defect engineering to structure–Activity relationships and functional applications

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  47. Accelerating point-defect simulations using data-driven and machine learning approaches

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  48. First-principles-based search for emergent topological spin textures in transition-metal dichalcogenide monolayers

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  49. Towards the predictive design of quantum defects for next-generation quantum technologies

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  50. High-throughput screening of MN₂/XYAZ₂ van der Waals heterostructures: Controllable Schottky-to-Ohmic contact conversion via electric field modulation

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