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Title: Phase transition in two-dimensional tellurene under mechanical strain modulation

Abstract

We carry out computational simulations based on density functional theory (DFT) to investigate different phases of two-dimensional (2-D) tellurene. These phases are classified by their characteristic space groups and symmetry elements. Correlations of these phases to the bulk crystalline tellurium structure are also illustrated. Our specific interests include mechanical property calculations for different phases and the possible phase transitions between them. Simulation results show that these 2-D Te phases have very different elastic moduli due to their different atomic bonding and relaxed structures. Moreover, compression along the in-plane directions facilitates the α → β phase transition, while in-plane tensile strains always make the α-phase more stable than the β-phase. However, the energy difference between the two phases is comparable to or even much smaller than the thermal energy kT, depending on the in-plane strain direction. We find that further increase of the tensile strain along the chain direction beyond a critical value, ca. 12%, may lead to a possible α → γ phase transition. As the tensile strain is above 15%, the γ-phase will be more stable than the α-phase, accompanied by a further reduced transition energy barrier.

Authors:
 [1];  [2];  [1];  [2];  [1]
  1. George Washington Univ., Washington, DC (United States). Dept. of Mechanical and Aerospace Engineering
  2. Purdue Univ., West Lafayette, IN (United States). School of Industrial Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1529916
DOE Contract Number:  
AC02–05CH11231
Resource Type:
Journal Article
Journal Name:
Nano Energy
Additional Journal Information:
Journal Volume: 58; Journal Issue: C; Journal ID: ISSN 2211-2855
Country of Publication:
United States
Language:
English

Citation Formats

Xiang, Yuan, Gao, Shengjie, Xu, Rong-Guang, Wu, Wenzhuo, and Leng, Yongsheng. Phase transition in two-dimensional tellurene under mechanical strain modulation. United States: N. p., 2019. Web. doi:10.1016/j.nanoen.2019.01.040.
Xiang, Yuan, Gao, Shengjie, Xu, Rong-Guang, Wu, Wenzhuo, & Leng, Yongsheng. Phase transition in two-dimensional tellurene under mechanical strain modulation. United States. https://doi.org/10.1016/j.nanoen.2019.01.040
Xiang, Yuan, Gao, Shengjie, Xu, Rong-Guang, Wu, Wenzhuo, and Leng, Yongsheng. 2019. "Phase transition in two-dimensional tellurene under mechanical strain modulation". United States. https://doi.org/10.1016/j.nanoen.2019.01.040.
@article{osti_1529916,
title = {Phase transition in two-dimensional tellurene under mechanical strain modulation},
author = {Xiang, Yuan and Gao, Shengjie and Xu, Rong-Guang and Wu, Wenzhuo and Leng, Yongsheng},
abstractNote = {We carry out computational simulations based on density functional theory (DFT) to investigate different phases of two-dimensional (2-D) tellurene. These phases are classified by their characteristic space groups and symmetry elements. Correlations of these phases to the bulk crystalline tellurium structure are also illustrated. Our specific interests include mechanical property calculations for different phases and the possible phase transitions between them. Simulation results show that these 2-D Te phases have very different elastic moduli due to their different atomic bonding and relaxed structures. Moreover, compression along the in-plane directions facilitates the α → β phase transition, while in-plane tensile strains always make the α-phase more stable than the β-phase. However, the energy difference between the two phases is comparable to or even much smaller than the thermal energy kT, depending on the in-plane strain direction. We find that further increase of the tensile strain along the chain direction beyond a critical value, ca. 12%, may lead to a possible α → γ phase transition. As the tensile strain is above 15%, the γ-phase will be more stable than the α-phase, accompanied by a further reduced transition energy barrier.},
doi = {10.1016/j.nanoen.2019.01.040},
url = {https://www.osti.gov/biblio/1529916}, journal = {Nano Energy},
issn = {2211-2855},
number = C,
volume = 58,
place = {United States},
year = {2019},
month = {4}
}