Ab-Initio Calculations on Thermal Strain-Induced Dimerized Phase in Monolayer IrTe2
- Title
- Ab-Initio Calculations on Thermal Strain-Induced Dimerized Phase in Monolayer IrTe2
- Authors
- Song, Sungmin; Park, Pyungjin; Jang, Jesun; JHI, SEUNG HOON
- Date Issued
- 2023-11-29
- Publisher
- Materials Research Society
- Abstract
- Two-dimensional materials are sensitive to external strain and may undergo strain-induced phase transitions depending on thickness. In particular, IrTe2 has been shown to exhibit superconducting properties at nanometer-scale thickness [1]. However, as the thickness of IrTe2 decreases further, it becomes susceptible to thermal strain from the substrate. Studies on monolayer IrTe2 have shown that various phases appear depending on the types of substrates with respective thermal strain properties [2,3]. To see the intrinsic strain properties of monolayer IrTe2 induced by thermal effect, firstly we study the stability of the phase transitions from electronic and phononic perspectives. In addition, we calculate the thermal expansion coefficient of monolayer IrTe2. Our calculations show that pristine monolayer IrTe2 tends to take on a dimerized phase at temperature ~ 630 K and strain , which is not observed in bulk IrTe2. This finding suggests a possibility of engineering the phase transition of two-dimensional materials using the thermal strain with suitable substrates and of designing desired functionality of two-dimensional materials.
References
[1] S. Park et al., Nat Commun 12, 3157 (2021).
[2] J. Hwang et al., Nat Commun 13, 906 (2022).
[3] H. K. Kim et al., Phys. Rev. B 107, 045112 (2023).
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/121600
- Article Type
- Conference
- Citation
- MRS Fall meeting, 2023-11-29
- Files in This Item:
- There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.