The authors became aware of a mistake in the original version of this Article.Specifically,some of the band gap values plotted and reported in Fig.1c and Table SI-1 were incorrect.This error originated because two dif...The authors became aware of a mistake in the original version of this Article.Specifically,some of the band gap values plotted and reported in Fig.1c and Table SI-1 were incorrect.This error originated because two different types of k-point meshes were used in DFT computations performed on CdTe,CdSe and CdS:one which is gamma-centered and one which is not gamma-centered.展开更多
The ability to predict the likelihood of impurity incorporation and their electronic energy levels in semiconductors is crucial for controlling its conductivity,and thus the semiconductor’s performance in solar cells...The ability to predict the likelihood of impurity incorporation and their electronic energy levels in semiconductors is crucial for controlling its conductivity,and thus the semiconductor’s performance in solar cells,photodiodes,and optoelectronics.The difficulty and expense of experimental and computational determination of impurity levels makes a data-driven machine learning approach appropriate.In this work,we show that a density functional theory-generated dataset of impurities in Cd-based chalcogenides CdTe,CdSe,and CdS can lead to accurate and generalizable predictive models of defect properties.展开更多
CONSPECTUS:Historically,defects in semiconductors and ionic conductors have been studied using very different approaches.In the solid-state ionics community,nonstoichiometry and defect thermochemistry are often probed...CONSPECTUS:Historically,defects in semiconductors and ionic conductors have been studied using very different approaches.In the solid-state ionics community,nonstoichiometry and defect thermochemistry are often probed directly through experiments.The dependency of defect concentrations on chemical conditions(typically oxygen pressure)are modeled using a physical chemistry framework and compactly represented by the well-known Brouwer diagrams.展开更多
文摘The authors became aware of a mistake in the original version of this Article.Specifically,some of the band gap values plotted and reported in Fig.1c and Table SI-1 were incorrect.This error originated because two different types of k-point meshes were used in DFT computations performed on CdTe,CdSe and CdS:one which is gamma-centered and one which is not gamma-centered.
基金We acknowledge funding from the US Department of Energy SunShot program under contract DOE DEEE005956Use of the Center for Nanoscale Materials,an Office of Science user facility,was supported by the U.S.Department of Energy,Office of Science,Office of Basic Energy Sciences,under Contract No.DE-AC02-06CH11357+2 种基金This research used resources of the National Energy Research Scientific Computing Center,a DOE Office of Science User Facility supported by the Office of Science of the U.S.Department of Energy under Contract No.DE-AC02-05CH11231M.Y.T.would like to acknowledge support from the U.S.Department of Energy,Office of Science,Office of Workforce Development for Teachers and Scientists(WDTS)under the Science Undergraduate Laboratory Internship(SULI)programM.J.D.was was supported by the U.S.Department of Energy,Office of Basic Energy Sciences,Division of Chemical Sciences,Geosciences,and Biosciences,under Contract No.DE-AC02-06CH11357.
文摘The ability to predict the likelihood of impurity incorporation and their electronic energy levels in semiconductors is crucial for controlling its conductivity,and thus the semiconductor’s performance in solar cells,photodiodes,and optoelectronics.The difficulty and expense of experimental and computational determination of impurity levels makes a data-driven machine learning approach appropriate.In this work,we show that a density functional theory-generated dataset of impurities in Cd-based chalcogenides CdTe,CdSe,and CdS can lead to accurate and generalizable predictive models of defect properties.
基金support of award 70NANB19H005 from U.S.Department of Commerce,National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design(CHiMaD)M.Y.T.is funded by the United States Department of Energy through the Computational Science Graduate Fellowship(DOE CSGF)under grant number DESC0020347+1 种基金We thank Kent J.Griffith for discussion and wording regarding battery materials.We especially thank Eric S.Toberer for inputs on the organization of the paperWe thank Vladan Stevanovic,Elif Ertekin,and James P.Male for helpful discussions and NSF DMREF project(award no.1729487).
文摘CONSPECTUS:Historically,defects in semiconductors and ionic conductors have been studied using very different approaches.In the solid-state ionics community,nonstoichiometry and defect thermochemistry are often probed directly through experiments.The dependency of defect concentrations on chemical conditions(typically oxygen pressure)are modeled using a physical chemistry framework and compactly represented by the well-known Brouwer diagrams.
