Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface

Ce Sun; Tadas Paulauskas; Fatih G. Sen; Guoda Lian; Jinguo Wang; Christopher Buurma; Maria K.Y. Chan; Robert F. Klie; Moon J. Kim

doi:10.1038/srep27009

Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface

Ce Sun, Tadas Paulauskas, Fatih G. Sen, Guoda Lian, Jinguo Wang, Christopher Buurma, Maria K.Y. Chan, Robert F. Klie, Moon J. Kim^*

^*Corresponding author for this work

MRC - Materials Research Center

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

Abstract

Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission electron microscopy (STEM) of a [1-10]/(110) 4.8° tilt grain boundary reveals that the interface is composed of three distinct types of Lomer dislocations. Geometrical phase analysis is used to map strain fields, while STEM and density functional theory (DFT) modeling determine the atomic structure at the interface. The electronic structure of the dislocation cores calculated using DFT shows significant mid-gap states and different charge-channeling tendencies. Cl-doping is shown to reduce the midgap states, while maintaining the charge separation effects. This report offers novel avenues for exploring grain boundary effects in CdTe-based solar cells by fabricating controlled bicrystal interfaces and systematic atomic-scale analysis.

Original language	English (US)
Article number	27009
Journal	Scientific reports
Volume	6
DOIs	https://doi.org/10.1038/srep27009
State	Published - Jun 3 2016

Funding

This work was supported in parts by DOE BRIDGE (DE-EE0005956) and Louis Beecherl, Jr. endowment funds. Use 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. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575.

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title = "Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface",

abstract = "Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission electron microscopy (STEM) of a [1-10]/(110) 4.8° tilt grain boundary reveals that the interface is composed of three distinct types of Lomer dislocations. Geometrical phase analysis is used to map strain fields, while STEM and density functional theory (DFT) modeling determine the atomic structure at the interface. The electronic structure of the dislocation cores calculated using DFT shows significant mid-gap states and different charge-channeling tendencies. Cl-doping is shown to reduce the midgap states, while maintaining the charge separation effects. This report offers novel avenues for exploring grain boundary effects in CdTe-based solar cells by fabricating controlled bicrystal interfaces and systematic atomic-scale analysis.",

author = "Ce Sun and Tadas Paulauskas and Sen, {Fatih G.} and Guoda Lian and Jinguo Wang and Christopher Buurma and Chan, {Maria K.Y.} and Klie, {Robert F.} and Kim, {Moon J.}",

note = "Funding Information: This work was supported in parts by DOE BRIDGE (DE-EE0005956) and Louis Beecherl, Jr. endowment funds. Use 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. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575.",

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AU - Sun, Ce

AU - Paulauskas, Tadas

AU - Sen, Fatih G.

AU - Lian, Guoda

AU - Wang, Jinguo

AU - Buurma, Christopher

AU - Chan, Maria K.Y.

AU - Klie, Robert F.

AU - Kim, Moon J.

N1 - Funding Information: This work was supported in parts by DOE BRIDGE (DE-EE0005956) and Louis Beecherl, Jr. endowment funds. Use 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. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575.

PY - 2016/6/3

Y1 - 2016/6/3

N2 - Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission electron microscopy (STEM) of a [1-10]/(110) 4.8° tilt grain boundary reveals that the interface is composed of three distinct types of Lomer dislocations. Geometrical phase analysis is used to map strain fields, while STEM and density functional theory (DFT) modeling determine the atomic structure at the interface. The electronic structure of the dislocation cores calculated using DFT shows significant mid-gap states and different charge-channeling tendencies. Cl-doping is shown to reduce the midgap states, while maintaining the charge separation effects. This report offers novel avenues for exploring grain boundary effects in CdTe-based solar cells by fabricating controlled bicrystal interfaces and systematic atomic-scale analysis.

AB - Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission electron microscopy (STEM) of a [1-10]/(110) 4.8° tilt grain boundary reveals that the interface is composed of three distinct types of Lomer dislocations. Geometrical phase analysis is used to map strain fields, while STEM and density functional theory (DFT) modeling determine the atomic structure at the interface. The electronic structure of the dislocation cores calculated using DFT shows significant mid-gap states and different charge-channeling tendencies. Cl-doping is shown to reduce the midgap states, while maintaining the charge separation effects. This report offers novel avenues for exploring grain boundary effects in CdTe-based solar cells by fabricating controlled bicrystal interfaces and systematic atomic-scale analysis.

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Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface

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