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Data-driven discovery of 2D materials by deep generative models

npj Computational Materials 2022年第1期8卷 2218-2225页

作者： Peder Lyngby k.istian sommer thygesen Computational Atomic-scale Materials Design(CAMD) Department of PhysicsTechnical University of Denmark2800Kgs.LyngbyDenmark

Efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials ***,we show that a crystal diffusion variational autoencoder(CDVAE)is capable of generating two-dimensional(2D)materials of high chemical and structural diversity and formation energies mirroring the training ***,we train the CDVAE on 26152D materials with energy above the convex hullΔH_(hull)k establishes the CDVAE as an efficient and reliable crystal generation machine,and significantly expands the space of 2D materials.

关键词： crystal convex stability

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Numerical quality control for DFT-based materials databases

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npj Computational Materials 2022年第1期8卷 661-668页

作者： Christian Carbogno k.istian sommer thygesen Björn Bieniek Claudia Draxl Luca M.Ghiringhelli Andris Gulans Oliver T.Hofmann karsten W.Jacobsen Sven Lubeck Jens Jørgen Mortensen Mikkel Strange Elisabeth Wruss Matthias Scheffler Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4-614195BerlinGermany Center for Atomic-scale Materials Design(CAMD) Department of PhysicsTechnical University of DenmarkFysikvej 12800Kongens LyngbyDenmark Physics Department and IRIS Adlershof Humboldt-Universität zu BerlinZum Großen Windkanal 612489BerlinGermany Institute of Solid State Physics Graz University of TechnologyNAWI GrazPetergasse 168010GrazAustria

Electronic-structure theory is a strong pillar of materials *** different computer codes that employ different approaches are used by the community to solve various scientific ***,the precision of different packages has only been scrutinized thoroughly not long ago,focusing on a specific task,namely selecting a popular density functional,and using unusually high,extremely precise numerical settings for investigating 71 monoatomic crystals^(1).Little is known,however,about method- and code-specific uncertainties that arise under numerical settings that are commonly used in *** shed light on this issue by investigating the deviations in total and relative energies as a function of computational *** typical settings for basis sets and k-grids,we compare results for 71 elemental^(1) and 63 binary solids obtained by three different electronic-structure codes that employ fundamentally different *** the basis of the observed trends,we propose a simple,analytical model for the estimation of the errors associated with the basis-set *** cross-validate this model using ternary systems obtained from the Novel Materials Discovery (NOMAD) Repository and discuss how our approach enables the comparison of the heterogeneous data present in computational materials databases.

关键词： structure precise selecting

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Shift current photovoltaic efficiency of 2D materials

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npj Computational Materials 2023年第1期9卷 1991-1999页

作者： Mikkel Ohm Sauer Alireza Taghizadeh Urko Petralanda Martin Ovesen k.istian sommer thygesen Thomas Olsen Horia Cornean Thomas Garm Pedersen Department of Materials and Production Aalborg University9220 AalborgØstDenmark Department of Mathematical Sciences Aalborg University9220 AalborgØstDenmark Center for Nanostructured Graphene(CNG) 9220 AalborgØstDenmark Computational Atomic-scale Materials Design(CAMD) Department of PhysicsTechnical University of Denmark2800 Kgs.LyngbyDenmark Department of Physics University of the Basque Country(UPV/EHU)Apartado 644Bilbao 48080Spain Center for Nanostructured Graphene(CNG) 2800 Kgs.LyngbyDenmark

Shift current photovoltaic devices are potential candidates for future cheap,sustainable,and efficient electricity *** the present work,we calculate the solar-generated shift current and efficiencies in 326 different 2D materials obtained from the computational database *** apply,as metrics,the efficiencies of monolayer and multilayer *** monolayer efficiencies are generally found to be low,while the multilayer efficiencies of infinite stacks show great ***,the out-of-plane shift current response is considered,and material candidates for efficient out-of-plane shift current devices are *** the screened materials,MXY Janus and MX_(2) transition metal dichalchogenides(TMDs)constitute a prominent subset,with chromium based MXY Janus TMDs holding particular ***,in order to explain the band gap dependence of the PV efficiency,a simple gapped graphene model with a variable band gap is established and related to the calculated efficiencies.

关键词： Shift database multilayer

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