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towards intermediate-band photovoltaic absorbers:theoretical insights on the incorporation of ti and Nb in In_(2)S_(3)

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npj.Computational Materials 2020年第1期6卷 705-713页

作者： Elaheh Ghorbani Daniel Barragan-Yani Karsten albe Fachgebiet Materialmodellierung Institut für MaterialwissenschaftTU DarmstadtOtto-Berndt-Straße 3D-64287 DarmstadtGermany Physics and Materials Science Research Unit University of LuxembourgL-1511 LuxembourgLuxembourg

Creation of a partially filled intermediate band in a photovoltaic absorber material is an appealing concept for increasing the quantum efficiency of solar ***,we showed that formation of a partially filled intermediate band through doping a host semiconductor with a transition metal dopant is hindered by the strongly correlated nature of d-electrons and the antecedent j.hn–teller distortion,as we have previously *** present work,we take a step forward and study the delocalization of a filled(valence-like)intermediate band throughout the lattice:a case study of ti-and Nb-doped In_(2)S_(3).By means of hybrid density functional calculations,we present extensive analysis on structural properties and interactions leading to electronic characteristics of ti-and Nb-doped In_(2)S_(3).

关键词： absorber filled intermediate

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A machine-learned interatomic potential for silica and its relation to empirical models

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npj.Computational Materials 2022年第1期8卷 822-833页

作者： Linus C.Erhard j.chen Rohrer Karsten albe Volker L.Deringer Institute of Materials Science Technische Universität DarmstadtOtto-Berndt-Strasse 364287DarmstadtGermany Department of Chemistry Inorganic Chemistry LaboratoryUniversity of OxfordOxfordOX13QRUK

Silica(SiO_(2))is an abundant material with a wide range of *** much progress,the atomistic modelling of the different forms of silica has remained a *** we show that by combining density-functional theory at the SCAN functional level with machine-learning-based interatomic potential fitting,a range of condensed phases of silica can be accurately *** present a Gaussian approximation potential model that achieves high accuracy for the thermodynamic properties of the crystalline phases,and we compare its performance(and performance–cost trade-off)with that of multiple empirically fitted interatomic potentials for *** also include amorphous phases,assessing the ability of the potentials to describe structures of melt-quenched glassy silica,their energetic stability,and the high-pressure structural transition to a mainly sixfold-coordinated *** suggest that rather than standing on their own,machine-learned potentials for silica may be used in conj.nction with suitable empirical models,each having a distinct role and complementing the other,by combining the advantages of the long simulation times afforded by empirical potentials and the near-quantum-mechanical accuracy of machine-learned *** way,our work is expected to advance atomistic simulations of this key material and to benefit further computational studies in the field.

关键词： potential empirical relation

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