Domain Wall Conduction in Calcium-Modified Lead Titanate for Polarization Tunable Photovoltaic Devices

Chong Xin Qian; Hong Jian Feng; Qiang Zhang; Jiawei He; Zi Xuan Chen; Ming Zi Wang; Xiao Cheng Zeng

doi:10.1016/j.xcrp.2020.100043

Domain Wall Conduction in Calcium-Modified Lead Titanate for Polarization Tunable Photovoltaic Devices

Chong Xin Qian, Hong Jian Feng, Qiang Zhang, Jiawei He, Zi Xuan Chen, Ming Zi Wang, Xiao Cheng Zeng

Chemistry

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

Abstract

Ferroelectric domain wall (DW) conduction, confirmed in recent experiments, has attracted intense attention due to its promising applications in optoelectronic devices. Herein, we provide theoretical evidence of electric conduction in Pb_0.8Ca_0.2TiO₃ (PCT) DWs. The separation of charge accumulation in DWs, corresponding to the electronic conduction-band minimum (CBM) and valence-band maximum (VBM), weakens the tendency for the electron-hole recombination, thereby providing more efficient channels for charge transfer. We fabricate PCT-based functional photovoltaic devices with polarization tunable charge transfer to exploit the combined conduction and ferroelectric properties of the DW. The photovoltaic performance of the devices can be regulated by the alternation of ferroelectric domains in PCT, caused by variation of the external poling. Our work broadens the applicability of DW conduction and may inspire the future design of high-performance materials in photovoltaic devices.

Original language	English (US)
Article number	100043
Journal	Cell Reports Physical Science
Volume	1
Issue number	4
DOIs	https://doi.org/10.1016/j.xcrp.2020.100043
State	Published - Apr 22 2020

Keywords

charge transfer
density functional theory
domain walls conduction
ferroelectric polarization
photovoltaic devices

ASJC Scopus subject areas

Physics and Astronomy(all)
Materials Science(all)
Chemistry(all)
Energy(all)
Engineering(all)

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10.1016/j.xcrp.2020.100043

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title = "Domain Wall Conduction in Calcium-Modified Lead Titanate for Polarization Tunable Photovoltaic Devices",

abstract = "Ferroelectric domain wall (DW) conduction, confirmed in recent experiments, has attracted intense attention due to its promising applications in optoelectronic devices. Herein, we provide theoretical evidence of electric conduction in Pb0.8Ca0.2TiO3 (PCT) DWs. The separation of charge accumulation in DWs, corresponding to the electronic conduction-band minimum (CBM) and valence-band maximum (VBM), weakens the tendency for the electron-hole recombination, thereby providing more efficient channels for charge transfer. We fabricate PCT-based functional photovoltaic devices with polarization tunable charge transfer to exploit the combined conduction and ferroelectric properties of the DW. The photovoltaic performance of the devices can be regulated by the alternation of ferroelectric domains in PCT, caused by variation of the external poling. Our work broadens the applicability of DW conduction and may inspire the future design of high-performance materials in photovoltaic devices.",

keywords = "charge transfer, density functional theory, domain walls conduction, ferroelectric polarization, photovoltaic devices",

author = "Qian, {Chong Xin} and Feng, {Hong Jian} and Qiang Zhang and Jiawei He and Chen, {Zi Xuan} and Wang, {Ming Zi} and Zeng, {Xiao Cheng}",

note = "Funding Information: H.-J.F. was financially supported by the National Natural Science Foundation of China (NSFC) under grants 51972266 , 51672214 , 11304248 , and 11247230 ; the Natural Science Basic Research Plan in Shaanxi Province of China (program no. 2014JM1014 ); the Scientific Research Program Funded by Shaanxi Provincial Education Department (program no. 2013JK0624 ); the Fund Program for the Scientific Activities of Selected Returned Overseas Professionals in Shaanxi Province of China ; and the Youth Bai-Ren Project in Shaanxi Province of China . X.C.Z. acknowledges computational support from the University of Nebraska Holland Computing Center. Publisher Copyright: {\textcopyright} 2020 The Author(s)",

year = "2020",

month = apr,

day = "22",

doi = "10.1016/j.xcrp.2020.100043",

language = "English (US)",

volume = "1",

journal = "Cell Reports Physical Science",

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TY - JOUR

T1 - Domain Wall Conduction in Calcium-Modified Lead Titanate for Polarization Tunable Photovoltaic Devices

AU - Qian, Chong Xin

AU - Feng, Hong Jian

AU - Zhang, Qiang

AU - He, Jiawei

AU - Chen, Zi Xuan

AU - Wang, Ming Zi

AU - Zeng, Xiao Cheng

N1 - Funding Information: H.-J.F. was financially supported by the National Natural Science Foundation of China (NSFC) under grants 51972266 , 51672214 , 11304248 , and 11247230 ; the Natural Science Basic Research Plan in Shaanxi Province of China (program no. 2014JM1014 ); the Scientific Research Program Funded by Shaanxi Provincial Education Department (program no. 2013JK0624 ); the Fund Program for the Scientific Activities of Selected Returned Overseas Professionals in Shaanxi Province of China ; and the Youth Bai-Ren Project in Shaanxi Province of China . X.C.Z. acknowledges computational support from the University of Nebraska Holland Computing Center. Publisher Copyright: © 2020 The Author(s)

PY - 2020/4/22

Y1 - 2020/4/22

N2 - Ferroelectric domain wall (DW) conduction, confirmed in recent experiments, has attracted intense attention due to its promising applications in optoelectronic devices. Herein, we provide theoretical evidence of electric conduction in Pb0.8Ca0.2TiO3 (PCT) DWs. The separation of charge accumulation in DWs, corresponding to the electronic conduction-band minimum (CBM) and valence-band maximum (VBM), weakens the tendency for the electron-hole recombination, thereby providing more efficient channels for charge transfer. We fabricate PCT-based functional photovoltaic devices with polarization tunable charge transfer to exploit the combined conduction and ferroelectric properties of the DW. The photovoltaic performance of the devices can be regulated by the alternation of ferroelectric domains in PCT, caused by variation of the external poling. Our work broadens the applicability of DW conduction and may inspire the future design of high-performance materials in photovoltaic devices.

AB - Ferroelectric domain wall (DW) conduction, confirmed in recent experiments, has attracted intense attention due to its promising applications in optoelectronic devices. Herein, we provide theoretical evidence of electric conduction in Pb0.8Ca0.2TiO3 (PCT) DWs. The separation of charge accumulation in DWs, corresponding to the electronic conduction-band minimum (CBM) and valence-band maximum (VBM), weakens the tendency for the electron-hole recombination, thereby providing more efficient channels for charge transfer. We fabricate PCT-based functional photovoltaic devices with polarization tunable charge transfer to exploit the combined conduction and ferroelectric properties of the DW. The photovoltaic performance of the devices can be regulated by the alternation of ferroelectric domains in PCT, caused by variation of the external poling. Our work broadens the applicability of DW conduction and may inspire the future design of high-performance materials in photovoltaic devices.

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KW - domain walls conduction

KW - ferroelectric polarization

KW - photovoltaic devices

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Domain Wall Conduction in Calcium-Modified Lead Titanate for Polarization Tunable Photovoltaic Devices

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Keywords

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