Excitonic Instability in Ta$_2$Pd$_3$Te$_5$ Monolayer

doi:10.1088/0256-307X/41/9/097101

Chin. Phys. Lett.

2024, Vol. 41

Issue (9): 097101 DOI: 10.1088/0256-307X/41/9/097101

CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES

Excitonic Instability in Ta$_2$Pd$_3$Te$_5$ Monolayer

Jingyu Yao^1,2†, Haohao Sheng^1,2†, Ruihan Zhang^1,2, Rongtian Pang³, Jin-Jian Zhou^3*, Quansheng Wu^1,2, Hongming Weng^1,2, Xi Dai⁴, Zhong Fang^1,2, and Zhijun Wang^1,2*

¹Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
²University of Chinese Academy of Sciences, Beijing 100049, China
³Centre for Quantum Physics, Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), School of Physics, Beijing Institute of Technology, Beijing 100081, China
⁴Department of Physics, Hong Kong University of Science and Technology, Hong Kong 999077, China

Cite this article:

Jingyu Yao, Haohao Sheng, Ruihan Zhang et al 2024 Chin. Phys. Lett. 41 097101

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Abstract By systematic theoretical calculations, we reveal an excitonic insulator (EI) in the Ta$_2$Pd$_3$Te$_5$ monolayer. The bulk Ta$_2$Pd$_3$Te$_5$ is a van der Waals (vdW) layered compound, whereas the vdW layer can be obtained through exfoliation or molecular-beam epitaxy. First-principles calculations show that the monolayer is a nearly zero-gap semiconductor with the modified Becke–Johnson functional. Due to the same symmetry of the band-edge states, the two-dimensional polarization $\alpha_{\rm 2D}$ would be finite as the band gap goes to zero, allowing for an EI state in the compound. Using the first-principles many-body perturbation theory, the $GW$ plus Bethe–Salpeter equation calculation reveals that the exciton binding energy is larger than the single-particle band gap, indicating the excitonic instability. The computed phonon spectrum suggests that the monolayer is dynamically stable without lattice distortion. Our findings suggest that the Ta$_2$Pd$_3$Te$_5$ monolayer is an excitonic insulator without structural distortion.

Received: 03 June 2024 Published: 02 September 2024

PACS:	71.35.--y
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	73.90.+f	(Other topics in electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures)

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https://cpl.iphy.ac.cn/10.1088/0256-307X/41/9/097101 OR https://cpl.iphy.ac.cn/Y2024/V41/I9/097101

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	Jingyu Yao
	Haohao Sheng
	Ruihan Zhang
	Rongtian Pang
	Jin-Jian Zhou
	Quansheng Wu
	Hongming Weng
	Xi Dai
	Zhong Fang
	and Zhijun Wang

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