TY - JOUR
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
N1 - Funding Information:
H.-J.F. was financially supported by the National Natural Science Foundation of China (NSFC) under grant nos. 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 (100 Talents Plan) Project in Shaanxi Province of China. X.C.Z. is supported by the University of Nebraska Holland Computing Center.
Publisher Copyright:
© 2019 American Chemical Society.
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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U2 - 10.1021/acs.jpcc.9b04502
DO - 10.1021/acs.jpcc.9b04502
M3 - Article
AN - SCOPUS:85067078190
SN - 1932-7447
VL - 123
SP - 14303
EP - 14311
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 23
ER -