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Title: Pyroelectric response and temperature-induced α - β phase transitions in α -In 2 Se 3 and other α -III 2 VI 3 (III  =  Al, Ga, In; VI  =  S, Se) monolayers

Abstract

The pyroelectric response of materials is a promising phenomenon that is used in many applications, but two-dimensional (2D) pyroelectricity has not received due attention. Here we report ab initio molecular dynamics simulations to investigate the pyroelectric effect in α-III2VI3 (III  =  Al, Ga, In; VI  =  S, Se) monolayers, an emerging class of 2D pyroelectric materials. The in-plane and out-of-plane spontaneous polarizations are found to be robust at room temperature. We demonstrate large pyroelectric response in these materials that is associated with temperature-induced ferroelectric-to-paraelectric phase transitions. Identifying the high-temperature nonpolar phase as the β-phase, we demonstrate strong displacive character in the α-β phase transition, which is achieved through relative displacements of the top three and bottom two atomic sublayers in opposite directions. The present work unravels and highlights the primary pyroelectric effect and the α-β phase transitions that are responsible for the promising pyroelectricity in α-III2VI3 monolayers.

Authors:
ORCiD logo [1];  [2]
  1. Vanderbilt Univ., Nashville, TN (United States). Dept. of Physics and Astronomy
  2. Vanderbilt Univ., Nashville, TN (United States). Dept. of Physics and Astronomy; Vanderbilt Univ., Nashville, TN (United States). Dept. of Electrical Engineering and Computer Science
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1529942
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
2D Materials
Additional Journal Information:
Journal Volume: 6; Journal Issue: 2; Journal ID: ISSN 2053-1583
Country of Publication:
United States
Language:
English

Citation Formats

Liu, J., and Pantelides, S. T. Pyroelectric response and temperature-induced α - β phase transitions in α -In 2 Se 3 and other α -III 2 VI 3 (III  =  Al, Ga, In; VI  =  S, Se) monolayers. United States: N. p., 2019. Web. doi:10.1088/2053-1583/aaf946.
Liu, J., & Pantelides, S. T. Pyroelectric response and temperature-induced α - β phase transitions in α -In 2 Se 3 and other α -III 2 VI 3 (III  =  Al, Ga, In; VI  =  S, Se) monolayers. United States. doi:10.1088/2053-1583/aaf946.
Liu, J., and Pantelides, S. T. Wed . "Pyroelectric response and temperature-induced α - β phase transitions in α -In 2 Se 3 and other α -III 2 VI 3 (III  =  Al, Ga, In; VI  =  S, Se) monolayers". United States. doi:10.1088/2053-1583/aaf946.
@article{osti_1529942,
title = {Pyroelectric response and temperature-induced α - β phase transitions in α -In 2 Se 3 and other α -III 2 VI 3 (III  =  Al, Ga, In; VI  =  S, Se) monolayers},
author = {Liu, J. and Pantelides, S. T.},
abstractNote = {The pyroelectric response of materials is a promising phenomenon that is used in many applications, but two-dimensional (2D) pyroelectricity has not received due attention. Here we report ab initio molecular dynamics simulations to investigate the pyroelectric effect in α-III2VI3 (III  =  Al, Ga, In; VI  =  S, Se) monolayers, an emerging class of 2D pyroelectric materials. The in-plane and out-of-plane spontaneous polarizations are found to be robust at room temperature. We demonstrate large pyroelectric response in these materials that is associated with temperature-induced ferroelectric-to-paraelectric phase transitions. Identifying the high-temperature nonpolar phase as the β-phase, we demonstrate strong displacive character in the α-β phase transition, which is achieved through relative displacements of the top three and bottom two atomic sublayers in opposite directions. The present work unravels and highlights the primary pyroelectric effect and the α-β phase transitions that are responsible for the promising pyroelectricity in α-III2VI3 monolayers.},
doi = {10.1088/2053-1583/aaf946},
journal = {2D Materials},
issn = {2053-1583},
number = 2,
volume = 6,
place = {United States},
year = {2019},
month = {1}
}