From grain boundaries and heterojunctions to manipulating 2D materials, solid-solid interfaces play a key role in many technological applications. Understanding and predicting properties of these complex systems present an ongoing and increasingly important challenge. Over the last few decades computer simulation of interfaces has become vastly more powerful and sophisticated. However, theoretical interface screening remains based on largely heuristic methods and is strongly biased to systems that are amenable to modelling within constrained periodic cell approaches. Here we present an unconstrained and generally applicable non-periodic screening approach for systematic exploration of material’s interfaces based on extracting and aligning disks from periodic reference slabs. Our disk interface method directly and accurately describes how interface structure and energetic stability depends on arbitrary relative displacements and twist angles of two interacting surfaces. The resultant detailed and comprehensive energetic stability maps provide a global perspective for understanding and designing interfaces. We confirm the power and utility of our method with respect to the catalytically important TiO2 anatase (101)/(001) and TiO2 anatase (101)/rutile (110) interfaces.

Di Liberto, G., Morales-García, Á., Bromley, S. (2022). An unconstrained approach to systematic structural and energetic screening of materials interfaces. NATURE COMMUNICATIONS, 13(1) [10.1038/s41467-022-33414-6].

An unconstrained approach to systematic structural and energetic screening of materials interfaces

Di Liberto, Giovanni
;
2022

Abstract

From grain boundaries and heterojunctions to manipulating 2D materials, solid-solid interfaces play a key role in many technological applications. Understanding and predicting properties of these complex systems present an ongoing and increasingly important challenge. Over the last few decades computer simulation of interfaces has become vastly more powerful and sophisticated. However, theoretical interface screening remains based on largely heuristic methods and is strongly biased to systems that are amenable to modelling within constrained periodic cell approaches. Here we present an unconstrained and generally applicable non-periodic screening approach for systematic exploration of material’s interfaces based on extracting and aligning disks from periodic reference slabs. Our disk interface method directly and accurately describes how interface structure and energetic stability depends on arbitrary relative displacements and twist angles of two interacting surfaces. The resultant detailed and comprehensive energetic stability maps provide a global perspective for understanding and designing interfaces. We confirm the power and utility of our method with respect to the catalytically important TiO2 anatase (101)/(001) and TiO2 anatase (101)/rutile (110) interfaces.
Articolo in rivista - Articolo scientifico
interface, DFT, heterojunction
English
20-ott-2022
2022
13
1
6236
none
Di Liberto, G., Morales-García, Á., Bromley, S. (2022). An unconstrained approach to systematic structural and energetic screening of materials interfaces. NATURE COMMUNICATIONS, 13(1) [10.1038/s41467-022-33414-6].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/397497
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