A New Class of Bifunctional Perovskites BaMX4 (M = Co, Ni, Fe, Mn; X = F, Cl, Br, I): An n-Type Semiconductor with Combined Multiferroic and Photovoltaic Properties

Jiawei He, Hong Jian Feng, Qiang Zhang, Zi Xuan Chen, Chong Xin Qian, Xiao Wen Liang, Yong Hua Cao, Xiao Cheng Zeng

Research output: Contribution to journalArticle

Abstract

We design a new class of bifunctional materials, namely, BaMX4 (M = Co, Ni, Fe, Mn; X = F, Cl, Br, I), with corner-shared octahedral layered perovskite structures. Our joint experimental and theoretical study demonstrates that BaCoF4, a prototype in this new class, possesses a unique combination of multiferroic and photovoltaic properties. Moreover, BaCoF4 exhibits both an antiferromagnetic spin structure and ferroelectric polarization along the (001) direction. These combined electronic and optical features render BaCoF4 a promising bifunctional material for application in spintronic or photovoltaic devices. Density functional theory calculations suggest that the dominant point defects in BaCoF4 are mostly shallow-level donor defects, leading to fascinating n-type self-doping. As such, a BaCoF4 layer may be exploited for electron transport and light absorption altogether, which may enhance the photovoltaic performance in solar cells. To confirm this predicted feature, we incorporate BaCoF4 as an electron transport layer and fabricated a BaCoF4/Cs0.05MA0.14FA0.81PbI2.55Br0.45-based solar cell device. Notably, the solar cell devices yield the champion power conversion efficiency of ca. 13.14%. We also investigate photovoltaic properties of other analogous materials and find that BaNiBr4 and BaMnCl4 also possess both multiferroic and photovoltaic bifunctionalities. Hence, this new class of BaMX4 offers diverse and tunable capability for various applications.

Original languageEnglish (US)
Pages (from-to)14303-14311
Number of pages9
JournalJournal of Physical Chemistry C
Volume123
Issue number23
DOIs
StatePublished - Jun 13 2019

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n-type semiconductors
perovskites
Solar cells
solar cells
Semiconductor materials
Magnetoelectronics
Point defects
electromagnetic absorption
Perovskite
Light absorption
point defects
Conversion efficiency
Ferroelectric materials
Density functional theory
electrons
prototypes
Doping (additives)
Polarization
density functional theory
Defects

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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A New Class of Bifunctional Perovskites BaMX4 (M = Co, Ni, Fe, Mn; X = F, Cl, Br, I) : An n-Type Semiconductor with Combined Multiferroic and Photovoltaic Properties. / He, Jiawei; Feng, Hong Jian; Zhang, Qiang; Chen, Zi Xuan; Qian, Chong Xin; Liang, Xiao Wen; Cao, Yong Hua; Zeng, Xiao Cheng.

In: Journal of Physical Chemistry C, Vol. 123, No. 23, 13.06.2019, p. 14303-14311.

Research output: Contribution to journalArticle

He, Jiawei ; Feng, Hong Jian ; Zhang, Qiang ; Chen, Zi Xuan ; Qian, Chong Xin ; Liang, Xiao Wen ; Cao, Yong Hua ; Zeng, Xiao Cheng. / A New Class of Bifunctional Perovskites BaMX4 (M = Co, Ni, Fe, Mn; X = F, Cl, Br, I) : An n-Type Semiconductor with Combined Multiferroic and Photovoltaic Properties. In: Journal of Physical Chemistry C. 2019 ; Vol. 123, No. 23. pp. 14303-14311.
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abstract = "We design a new class of bifunctional materials, namely, BaMX4 (M = Co, Ni, Fe, Mn; X = F, Cl, Br, I), with corner-shared octahedral layered perovskite structures. Our joint experimental and theoretical study demonstrates that BaCoF4, a prototype in this new class, possesses a unique combination of multiferroic and photovoltaic properties. Moreover, BaCoF4 exhibits both an antiferromagnetic spin structure and ferroelectric polarization along the (001) direction. These combined electronic and optical features render BaCoF4 a promising bifunctional material for application in spintronic or photovoltaic devices. Density functional theory calculations suggest that the dominant point defects in BaCoF4 are mostly shallow-level donor defects, leading to fascinating n-type self-doping. As such, a BaCoF4 layer may be exploited for electron transport and light absorption altogether, which may enhance the photovoltaic performance in solar cells. To confirm this predicted feature, we incorporate BaCoF4 as an electron transport layer and fabricated a BaCoF4/Cs0.05MA0.14FA0.81PbI2.55Br0.45-based solar cell device. Notably, the solar cell devices yield the champion power conversion efficiency of ca. 13.14{\%}. We also investigate photovoltaic properties of other analogous materials and find that BaNiBr4 and BaMnCl4 also possess both multiferroic and photovoltaic bifunctionalities. Hence, this new class of BaMX4 offers diverse and tunable capability for various applications.",
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T1 - A New Class of Bifunctional Perovskites BaMX4 (M = Co, Ni, Fe, Mn; X = F, Cl, Br, I)

T2 - An n-Type Semiconductor with Combined Multiferroic and Photovoltaic Properties

AU - He, Jiawei

AU - Feng, Hong Jian

AU - Zhang, Qiang

AU - Chen, Zi Xuan

AU - Qian, Chong Xin

AU - Liang, Xiao Wen

AU - Cao, Yong Hua

AU - Zeng, Xiao Cheng

PY - 2019/6/13

Y1 - 2019/6/13

N2 - We design a new class of bifunctional materials, namely, BaMX4 (M = Co, Ni, Fe, Mn; X = F, Cl, Br, I), with corner-shared octahedral layered perovskite structures. Our joint experimental and theoretical study demonstrates that BaCoF4, a prototype in this new class, possesses a unique combination of multiferroic and photovoltaic properties. Moreover, BaCoF4 exhibits both an antiferromagnetic spin structure and ferroelectric polarization along the (001) direction. These combined electronic and optical features render BaCoF4 a promising bifunctional material for application in spintronic or photovoltaic devices. Density functional theory calculations suggest that the dominant point defects in BaCoF4 are mostly shallow-level donor defects, leading to fascinating n-type self-doping. As such, a BaCoF4 layer may be exploited for electron transport and light absorption altogether, which may enhance the photovoltaic performance in solar cells. To confirm this predicted feature, we incorporate BaCoF4 as an electron transport layer and fabricated a BaCoF4/Cs0.05MA0.14FA0.81PbI2.55Br0.45-based solar cell device. Notably, the solar cell devices yield the champion power conversion efficiency of ca. 13.14%. We also investigate photovoltaic properties of other analogous materials and find that BaNiBr4 and BaMnCl4 also possess both multiferroic and photovoltaic bifunctionalities. Hence, this new class of BaMX4 offers diverse and tunable capability for various applications.

AB - We design a new class of bifunctional materials, namely, BaMX4 (M = Co, Ni, Fe, Mn; X = F, Cl, Br, I), with corner-shared octahedral layered perovskite structures. Our joint experimental and theoretical study demonstrates that BaCoF4, a prototype in this new class, possesses a unique combination of multiferroic and photovoltaic properties. Moreover, BaCoF4 exhibits both an antiferromagnetic spin structure and ferroelectric polarization along the (001) direction. These combined electronic and optical features render BaCoF4 a promising bifunctional material for application in spintronic or photovoltaic devices. Density functional theory calculations suggest that the dominant point defects in BaCoF4 are mostly shallow-level donor defects, leading to fascinating n-type self-doping. As such, a BaCoF4 layer may be exploited for electron transport and light absorption altogether, which may enhance the photovoltaic performance in solar cells. To confirm this predicted feature, we incorporate BaCoF4 as an electron transport layer and fabricated a BaCoF4/Cs0.05MA0.14FA0.81PbI2.55Br0.45-based solar cell device. Notably, the solar cell devices yield the champion power conversion efficiency of ca. 13.14%. We also investigate photovoltaic properties of other analogous materials and find that BaNiBr4 and BaMnCl4 also possess both multiferroic and photovoltaic bifunctionalities. Hence, this new class of BaMX4 offers diverse and tunable capability for various applications.

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