کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6919305 863682 2016 33 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio materials design using conformational space annealing and its application to searching for direct band gap silicon crystals
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio materials design using conformational space annealing and its application to searching for direct band gap silicon crystals
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 203, June 2016, Pages 110-121
نویسندگان
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