Structural deformation and mechanical response of CrS2, CrSe2 and Janus CrSSe

Sharma, Shambhu Bhandari; Paudel, Ramesh; Adhikari, Rajendra; Kaphle, Gopi Chandra; Paudyal, Durga

doi:10.1016/j.physe.2022.115517

Title: Structural deformation and mechanical response of CrS₂, CrSe₂ and Janus CrSSe

Journal Article · 11 October 2023 · Physica. E, Low-Dimensional Systems and Nanostructures

DOI: https://doi.org/10.1016/j.physe.2022.115517 · OSTI ID:1895105

^[1]; Paudel, Ramesh ^[2];

^[3]; Kaphle, Gopi Chandra ^[1];

^[4]

Tribhuvan Univ., Kirtipur (Nepal)
Nepal Academy of Science and Technology (Nepal)
Kathmandu University (Nepal)
Ames Lab., and Iowa State Univ., Ames, IA (United States)

In the framework of density functional theory (DFT), we investigate the structural deformation, and mechanical behavior of the Janus CrSSe, which has out-of-plane structural asymmetry, with conventional transition metal dichalcogenides (TMDs) CrS₂ and CrSe₂. The Janus CrSSe could be a potential candidate for machinable optoelectronic and piezoelectric applications. Here, we predict that these compounds are chemically, mechanically, and dynamically stable with the covalent bond between the TM(Cr) and chalcogen(X=S, Se) atoms. Due to the influence of tensile strain, the Cr–X bond length of each monolayers increases and the thickness decreases. Interestingly, the in-plane stiffness, shear and layer moduli, Poisson’s ratio, ultimate bi/uni-axial stress of Janus CrSSe are in between the values of CrS₂ and CrSe₂ monolayers. Similar to TMDs, the orientation-dependent in-plane stiffness and Poisson’s ratio demonstrates the isotropic behavior in Janus CrSSe. Furthermore, it can sustain a larger value of uni/bi-axial tensile strain with the critical strain equivalent to CrX₂ monolayers. By applying higher-order strain, we have also found average elastic–plastic behavior as expected. These findings demonstrate that the Janus CrSSe monolayer is a mechanically stable and ductile compound that maintains the hybrid behavior.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1895105

Report Number(s):: IS-J-10,920

Journal Information:: Physica. E, Low-Dimensional Systems and Nanostructures, Journal Name: Physica. E, Low-Dimensional Systems and Nanostructures Vol. 146; ISSN 1386-9477

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Structural deformation and mechanical response of CrS2, CrSe2 and Janus CrSSe

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Title: Structural deformation and mechanical response of CrS₂, CrSe₂ and Janus CrSSe