Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi2Te3: an ab initio study

Guo, Y. R.; Qiao, Chong; Wang, J. J.; Shen, H.; Wang, S. Y.; Zheng, Y. X.; Zhang, R. J.; Chen, L. Y.; Su, Wan-Sheng; Wang, C. Z.; Ho, K. M.

doi:10.1088/1367-2630/ab4535

Title: Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi₂Te₃: an ab initio study

Journal Article · Mon Sep 30 00:00:00 EDT 2019 · New Journal of Physics

DOI:https://doi.org/10.1088/1367-2630/ab4535· OSTI ID:1580525

^[1]; Qiao, Chong ^[1]; Wang, J. J. ^[1]; Shen, H. ^[1]; Wang, S. Y. ^[2]; Zheng, Y. X. ^[1]; Zhang, R. J. ^[1]; Chen, L. Y. ^[1];

^[3];

^[4]; Ho, K. M. ^[4]

Fudan Univ., Shanghai (China)
Fudan Univ., Shanghai (China); Key Lab. for Information Science of Electromagnetic Waves (MoE), Shanghai (China)
National Taiwan Univ., Taipei (Taiwan); Taiwan Semiconductor Research Inst., Hsinchu (Taiwan)
Ames Lab., and Iowa State Univ., Ames, IA (United States)

Bismuth telluride (Bi₂Te₃) has garnered significant interest in thermoelectric applications and three-dimensional topological insulators due to its unique electronic, transport, and thermal properties. Bi₂Te₃ and Sb₂Te₃ chalcogenide compounds have the same crystal structure. While Sb₂Te₃ has been shown to be a prototypical phase change memory (PCM) compound along the pseudobinary tie-line of Ge-Sb-Te alloys, whether Bi₂Te₃ can also exhibit PCM functionality is still not well established. In this work, a systematic study on the structural, dynamical, and electronic properties of amorphous Bi₂Te₃ during the quenching process has been performed by using ab initio molecular dynamics simulations. Pair correlation function, coordination number, bond-angle distribution functions, and a novel atomistic cluster alignment method are used to explore the structural characteristics of Bi₂Te₃ as a function of temperature. Our study shows that there are many distorted octahedral clusters in amorphous Bi₂Te₃. In comparison with the local structures in Sb₂Te₃, we found that the degree of distortion of the octahedrons in the Bi₂Te₃ system is smaller than that in Sb₂Te₃ system. Moreover, the changes in the dynamical properties of Bi₂Te₃ from liquid to glassy state are also explored. The approximate range of liquid-to-glass transition temperature is determined to be between 673 and 723 K. The electronic properties of Bi2Te₃ and Sb₂Te₃ are also analysed by density-of-states and Bader charge calculations, both of them in glass state are semiconductors. Our studies provide useful insights into the local structure and dynamical properties of Bi₂Te₃ at the atomistic level during the fast cooling process, and suggest that the compound can be a candidate for PCM materials.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; NSF of China

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1580525

Report Number(s):: IS-J-10,115

Journal Information:: New Journal of Physics, Vol. 21, Issue 9; ISSN 1367-2630

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 2 works

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Title: Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi2Te3: an ab initio study

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Title: Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi₂Te₃: an ab initio study