Ab initio materials design using conformational space annealing and its application to searching for direct band gap silicon crystals

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Lately, the so-called inverse method of materials design has drawn much attention, where specific material properties are initially assigned and target materials are subsequently searched for. Although this method has been successful for some problems, the success of designing complex crystal structures containing many atoms is often limited by the efficiency of the search method utilized. Here we combine the global optimization method of conformational space annealing (CSA) with first-principles quantum calculations and report a new scheme named AMADEUS (Ab initio MAterials DEsign Using cSa). We demonstrate the utility of AMADEUS through the discovery of direct band gap Si crystals. The newly-designed direct gap Si allotropes show excellent optical properties and the spectroscopic limited maximum efficiencies comparable to those of best-known non-silicon photovoltaic materials. Our scheme not only provides a new perspective for the inverse problem of materials design but also may serve as a new tool for the computational design of a wide range of materials. (C) 2016 Elsevier B.V. All rights reserved
Publisher
ELSEVIER SCIENCE BV
Issue Date
2016-06
Language
English
Article Type
Article
Citation

COMPUTER PHYSICS COMMUNICATIONS, v.203, pp.110 - 121

ISSN
0010-4655
DOI
10.1016/j.cpc.2016.02.011
URI
http://hdl.handle.net/10203/209482
Appears in Collection
PH-Journal Papers(저널논문)
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