Going beyond the equilibrium crystal shape: Re-tracing the morphological evolution in group 5 tetradymite nanocrystals

Woohyun Hwang, Su Hyun Yoo, Aloysius Soon, Woosun Jang

Research output: Contribution to journalArticlepeer-review


Nanocrystals of group 5 tetradymites M2X3 (where M = Bi and Sb, X = Se and Te) are of high technological relevance in modern topological nanoelectronics. However, there is a current lack of a systematic understanding to predict the preferred nanocrystal morphology in experiments where commonly-used equilibrium thermodynamic models appear to fail. In this work, using first-principles DFT calculations with a rationally-extended ab initio atomistic thermodynamics approach coupled to implicit solvation models and Gibbs-Wulff shape constructions, we demonstrate that this absence of predictive power stems from the limitation of equilibrium thermodynamics. By re-tracing and carefully addressing with a more realistic chemical potential definition, we illustrate this shortcoming can be overcome and afford a more rational route to size-engineer and shape-design highly-functional group 5 tetradymite nanoparticles for targeted applications.

Original languageEnglish
Pages (from-to)15721-15730
Number of pages10
Issue number37
Publication statusPublished - 2021 Oct 7

Bibliographical note

Funding Information:
We acknowledge that this work is supported by the Ministry of Trade, Industry & Energy and Korea Semiconductor Research Consortium (KSRC) support program for the development of future semiconductor devices (20010569). Computational resources have been kindly provided by the KISTI Supercomputing Center (KSC-2021-CRE-0044) and the Australian National Computational Infrastructure (NCI). We also thank Jiwoo Lee for helpful discussions in this work.

Publisher Copyright:
© The Royal Society of Chemistry.

All Science Journal Classification (ASJC) codes

  • Materials Science(all)


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