Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current  

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作  者:Yaguang Guo Jian Zhou Huanhuan Xie Yanyan Chen Qian Wang 

机构地区:[1]Department of Physics,School of Science,Beijing Jiaotong University,Beijing,100044,China [2]Center for Alloy Innovation and Design,State Key Laboratory for Mechanical Behavior of Materials,Xi’an Jiaotong University,Xi’an,710049,China [3]CAPT,School of Materials Science and Engineering,Peking University,Beijing,100871,China

出  处:《npj Computational Materials》2022年第1期369-377,共9页计算材料学(英文)

基  金:This work is partially supported by the National Natural Science Foundation of China(Grant Nos.12104037,11974270,and 11974028);the Fundamental Research Funds for the Central Universities(2021JBM041);it is also supported by the High-Performance Computing Platform of Peking University,China.

摘  要:Two-dimensional(2D)materials entirely composed of pentagon motifs are of interest for their wide applications.Here,we demonstrate that in-plane polar symmetry can exist in ternary pentagonal monolayers,where the induced electric polarization is not associated with specific conditions,such as ferroelectric phase transition,strain gradient,and layer stacking,but is an intrinsic structural property coming from the orderly arranged polar bonds.Based on the high-throughput screening method and first-principles calculations,we find eight stable 2D polar transition metal compounds with a number of intriguing properties.In particular,their piezoelectric coefficients are three orders of magnitude larger than those of 2D elemental and binary pentagonal structures,and their bulk photovaltaic shift current can reach up to 300μA V^(−2),superior to that of 2D conventional ferroelectric materials such as GeS.Our identified pentagonal monolayers not only expand the family of 2D pyroelectric materials,but also hold potential for energy conversions.

关 键 词:POLAR FERROELECTRIC entirely 

分 类 号:TB31[一般工业技术—材料科学与工程]

 

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