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First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

npj Computational Materials 2017年第1期3卷 106-114页

作者： Anuj Goyal Prashun Gorai Eric S.Toberer vladan stevanovic Colorado School of Mines GoldenCO 80401USA National Renewable Energy Laboratory GoldenCO 80401USA

Semiconductor dopability is inherently limited by intrinsic defect *** many thermoelectric materials,narrow band gaps due to strong spin-orbit interactions make accurate atomic level predictions of intrinsic defect chemistry and self-doping computationally *** we use different levels of theory to model point defects in PbTe,and compare and contrast the results against each other and a large body of experimental *** find that to accurately reproduce the intrinsic defect chemistry and known self-doping behavior of PbTe,it is essential to(a)go beyond the semi-local GGA approximation to density functional theory,(b)include spin-orbit coupling,and(c)utilize many-body GW theory to describe the positions of individual band *** hybrid HSE functional with spin-orbit coupling included,in combination with the band edge shifts from G0W0 is the only approach that accurately captures both the intrinsic conductivity type of PbTe as function of synthesis conditions as well as the measured charge carrier concentrations,without the need for experimental *** results reaffirm the critical role of the position of individual band edges in defect calculations,and demonstrate that dopability can be accurately predicted in such challenging narrow band gap materials.

关键词： defect intrinsic doping

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Publisher Correction:First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

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npj Computational Materials 2017年第1期3卷 67-68页

作者： Anuj Goyal Prashun Gorai Eric S.Toberer vladan stevanovic Colorado School of Mines GoldenCO 80401USA National Renewable Energy Laboratory GoldenCO 80401USA

A correction to this article has been published and is linked from the HTML version of this article.

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New frontiers for the materials genome initiative

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npj Computational Materials 2019年第1期5卷 776-798页

作者： Juan J.de Pablo Nicholas E.Jackson Michael A.Webb Long-Qing Chen Joel E.Moore Dane Morgan Ryan Jacobs Tresa Pollock Darrell G.Schlom Eric S.Toberer James Analytis Ismaila Dabo Dean M.DeLongchamp Gregory A.Fiete Gregory M.Grason Geoffroy Hautier Yifei Mo Krishna Rajan Evan J.Reed Efrain Rodriguez vladan stevanovic Jin Suntivich Katsuyo Thornton Ji-Cheng Zhao Institute for Molecular Engineering University of ChicagoChicagoIL 60615USA Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPA 16802USA Department of Physics University of CaliforniaBerkeleyBerkeleyCA 94720USA Department of Materials Science and Engineering University of Wisconsin-MadisonMadisonWI 53706USA Materials Department and Materials Research Laboratory University of CaliforniaSanta BarbaraCA 93106USA Department of Materials Science and Engineering Cornell UniversityIthacaNY 14853USA Department of Physics Colorado School of MinesGoldenCO 80401USA Materials Measurement Laboratory National Institute of Standards and TechnologyGaithersburgMD 20899USA Department of Physics University of Texas at AustinAustinTX 78712USA Department of Polymer Science and Engineering University of MassachusettsAmherstMA 01003USA Institute of Condensed Matter and Nanosciences UniversitéCatholique de Louvain1348 Louvain-la-NeuveBelgium Department of Materials Science and Engineering University of MarylandCollege ParkMD 20742USA Department of Materials Design and Innovation University of Buffalo–The State University of New YorkBuffaloNY 14260-5030USA Department of Materials Science and Engineering Stanford UniversityStanfordCA 94305USA Department of Chemistry and Biochemistry University of MarylandCollege ParkMD 20742USA Department of Metallurgical and Materials Engineering Colorado School of MinesGoldenCO 80401USA Department of Materials Science and Engineering University of MichiganAnn ArborMI 48109USA Department of Materials Science and Engineering The Ohio State UniversityColumbusOH 43210USA

The Materials Genome Initiative(MGI)advanced a new paradigm for materials discovery and design,namely that the pace of new materials deployment could be accelerated through complementary efforts in theory,computation,and *** with numerous successes,new challenges are inviting researchers to refocus the efforts and approaches that were originally inspired by the *** May 2017,the National Science Foundation sponsored the workshop“Advancing and Accelerating Materials Innovation Through the Synergistic Interaction among Computation,Experiment,and Theory:Opening New Frontiers”to review accomplishments that emerged from investments in science and infrastructure under the MGI,identify scientific opportunities in this new environment,examine how to effectively utilize new materials innovation infrastructure,and discuss challenges in achieving accelerated materials research through the seamless integration of experiment,computation,and *** article summarizes key findings from the workshop and provides perspectives that aim to guide the direction of future materials research and its translation into societal impacts.

关键词： utilize frontier accomplishment

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