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Title: A -Site Ordered Double Perovskite CaMnTi 2O 6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material

Abstract

The double perovskite CaMnTi 2O 6, is a rare A site ordered perovskite oxide that exhibits a sizable ferroelectric polarization and relatively high Curie temperature. Using first-principles calculations combined with detailed symmetry analyses, we identify the origin of the ferroelectricity in CaMnTi 2O 6. We further explore the material properties of CaMnTi 2O 6, including its ferroelectric polarization, dielectric and piezoelectric responses, magnetic order, electronic structure, and optical absorption coefficient. It is found that CaMnTi 2O 6 exhibits room-temperature-stable ferroelectricity and moderate piezoelectric responses. Moreover, CaMnTi 2O 6 is predicted to have a semiconducting energy band gap similar to that of BiFeO 3, and its band gap can further be tuned-via distortions of the planar Mn-O bond lengths. CaMnTi 2O 6 exemplifies a new class of single-phase semiconducting ferroelectric perovskites for potential applications in ferroelectric photovoltaic solar cells.

Authors:
 [1];  [2];  [3]; ORCiD logo [4]
  1. Xi’an Jiaotong Univ., Shaanxi (China). Frontier Inst. of Science and Technology and State Key Lab. for Mechanical Behavior of Materials
  2. Drexel Univ., Philadelphia, PA (United States). Dept. of Materials Science and Engineering
  3. Xi’an Jiaotong Univ., Shaanxi (China). MOE Key Lab. for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science
  4. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering; Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF); National Science Foundation of China
OSTI Identifier:
1419937
Grant/Contract Number:  
AC02-06CH11357; DMR-142062; ACI-1548562
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 56; Journal Issue: 19; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; 14 SOLAR ENERGY; 36 MATERIALS SCIENCE

Citation Formats

Gou, Gaoyang, Charles, Nenian, Shi, Jing, and Rondinelli, James M. A -Site Ordered Double Perovskite CaMnTi2O6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material. United States: N. p., 2017. Web. doi:10.1021/acs.inorgchem.7b01854.
Gou, Gaoyang, Charles, Nenian, Shi, Jing, & Rondinelli, James M. A -Site Ordered Double Perovskite CaMnTi2O6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material. United States. doi:10.1021/acs.inorgchem.7b01854.
Gou, Gaoyang, Charles, Nenian, Shi, Jing, and Rondinelli, James M. Mon . "A -Site Ordered Double Perovskite CaMnTi2O6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material". United States. doi:10.1021/acs.inorgchem.7b01854. https://www.osti.gov/servlets/purl/1419937.
@article{osti_1419937,
title = {A -Site Ordered Double Perovskite CaMnTi2O6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material},
author = {Gou, Gaoyang and Charles, Nenian and Shi, Jing and Rondinelli, James M.},
abstractNote = {The double perovskite CaMnTi2O6, is a rare A site ordered perovskite oxide that exhibits a sizable ferroelectric polarization and relatively high Curie temperature. Using first-principles calculations combined with detailed symmetry analyses, we identify the origin of the ferroelectricity in CaMnTi2O6. We further explore the material properties of CaMnTi2O6, including its ferroelectric polarization, dielectric and piezoelectric responses, magnetic order, electronic structure, and optical absorption coefficient. It is found that CaMnTi2O6 exhibits room-temperature-stable ferroelectricity and moderate piezoelectric responses. Moreover, CaMnTi2O6 is predicted to have a semiconducting energy band gap similar to that of BiFeO3, and its band gap can further be tuned-via distortions of the planar Mn-O bond lengths. CaMnTi2O6 exemplifies a new class of single-phase semiconducting ferroelectric perovskites for potential applications in ferroelectric photovoltaic solar cells.},
doi = {10.1021/acs.inorgchem.7b01854},
journal = {Inorganic Chemistry},
number = 19,
volume = 56,
place = {United States},
year = {Mon Sep 11 00:00:00 EDT 2017},
month = {Mon Sep 11 00:00:00 EDT 2017}
}

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