In:
Physical Chemistry Chemical Physics, Royal Society of Chemistry (RSC), Vol. 25, No. 15 ( 2023), p. 10827-10835
Abstract:
In this paper, the electronic band structure, Rashba effect, hexagonal warping, and piezoelectricity of Janus group-VIA binary monolayers STe 2 , SeTe 2 , and Se 2 Te are investigated based on density functional theory (DFT). Due to the inversion asymmetry and spin–orbit coupling (SOC), the STe 2 , SeTe 2 and Se 2 Te monolayers exhibit large intrinsic Rashba spin splitting (RSS) at the Γ point with the Rashba parameters 0.19 eV Å, 0.39 eV Å, and 0.34 eV Å, respectively. Interestingly, based on the k · p model via symmetry analysis, the hexagonal warping effect and a nonzero spin projection component S z arise at a larger constant energy surface due to nonlinear k 3 terms. Then, the warping strength λ was obtained by fitting the calculated energy band data. Additionally, in-plane biaxial strain can significantly modulate the band structure and RSS. Furthermore, all these systems exhibit large in-plane and out-of-plane piezoelectricity due to inversion and mirror asymmetry. The calculated piezoelectric coefficients d 11 and d 31 are about 15–40 pm V −1 and 0.2–0.4 pm V −1 , respectively, which are superior to those of most reported Janus monolayers. Because of the large RSS and piezoelectricity, the studied materials have great potential for spintronic and piezoelectric applications.
Type of Medium:
Online Resource
ISSN:
1463-9076
,
1463-9084
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2023
detail.hit.zdb_id:
1476283-3
detail.hit.zdb_id:
1476244-4
detail.hit.zdb_id:
1460656-2
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