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Stacking Dependent Structural, Mechanical, Vibrational, and Electronic Properties of SnX2 (X = S, Se): A First Principles Study.

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Title: Stacking Dependent Structural, Mechanical, Vibrational, and Electronic Properties of SnX2 (X = S, Se): A First Principles Study.
Authors: Chowdhury, Rudra1 (AUTHOR), Samudrala, Appalakondaiah2 (AUTHOR), Maroju, Suman Kalyan1 (AUTHOR) suman.phy@faculty.nita.ac.in
Source: Advanced Theory & Simulations. Aug2026, Vol. 9 Issue 8, p1-11. 11p.
Subject Terms: *Bilayers (Solid state physics), *Transition metal chalcogenides, *Morphology, *Mechanical behavior of materials, *Quantum mechanics, *Vibrational spectra, *Electronic materials
Abstract: Interlayer registry is a key factor governing the properties of transition metal dichalcogenides, but its effect on bilayer 1T‐phase SnX2${\rm SnX}_2$ (X = S, Se) remains largely unexplored. Here, we systematically analyze structural, mechanical, vibrational and electronic properties of four high‐symmetry stackings (AA, AA′${\rm AA}^{\prime }$, AB, and AB′${\rm AB}^{\prime }$) of SnX2${\rm SnX}_2$ bilayers. Binding‐energy analysis identifies AA and AB′${\rm AB}^{\prime }$ as the most stable configurations for both compounds. Elastic constants and bulk‐to‐shear modulus ratio confirm mechanical stability and pronounced in‐plane rigidity compared to out‐of‐plane stiffness, consistent with strong intralayer covalent bonding and weak interlayer Van der Waals interactions. Different mechanical response among bilayer, monolayer, and bulk materials highlight the role of interlayer coupling, however stacking effect is limited in bilayers. Phonon dispersions demonstrate the dynamical stability of AA, AB, AB′${\rm AB}^{\prime }$ configurations, with flat longitudinal‐optical and transverse‐acoustic modes indicating vibrational localization and reduced phonon scattering. Raman‐active interlayer breathing modes further confirm finite interlayer interactions and broken inversion symmetry. G0W0$G_0W_0$ calculations reveal indirect bandgaps in the range of 2.72–2.89 eV (1.56–1.72 eV) for SnS2${\rm SnS}_2$ (SnSe2${\rm SnSe}_2$), characterized by relatively flat valence‐band maxima and dispersive conduction‐band minima. These results establish stacking order as a key parameter for tuning the physical properties of SnX2${\rm SnX}_2$ bilayers and their optoelectronic applications. [ABSTRACT FROM AUTHOR]
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  – Url: https://resolver.ebsco.com/c/fiv2js/result?sid=EBSCO:asx&genre=article&issn=25130390&ISBN=&volume=9&issue=8&date=20260801&spage=1&pages=1-11&title=Advanced Theory & Simulations&atitle=Stacking%20Dependent%20Structural%2C%20Mechanical%2C%20Vibrational%2C%20and%20Electronic%20Properties%20of%20SnX2%20%28X%20%3D%20S%2C%20Se%29%3A%20A%20First%20Principles%20Study.&aulast=Chowdhury%2C%20Rudra&id=DOI:10.1002/adts.70525
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  Data: Stacking Dependent Structural, Mechanical, Vibrational, and Electronic Properties of SnX<subscript>2</subscript> (X = S, Se): A First Principles Study.
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  Data: <searchLink fieldCode="AR" term="%22Chowdhury%2C+Rudra%22">Chowdhury, Rudra</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Samudrala%2C+Appalakondaiah%22">Samudrala, Appalakondaiah</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Maroju%2C+Suman+Kalyan%22">Maroju, Suman Kalyan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> suman.phy@faculty.nita.ac.in</i>
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  Data: <searchLink fieldCode="JN" term="%22Advanced+Theory+%26+Simulations%22">Advanced Theory & Simulations</searchLink>. Aug2026, Vol. 9 Issue 8, p1-11. 11p.
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– Name: Abstract
  Label: Abstract
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  Data: Interlayer registry is a key factor governing the properties of transition metal dichalcogenides, but its effect on bilayer 1T‐phase SnX2${\rm SnX}_2$ (X = S, Se) remains largely unexplored. Here, we systematically analyze structural, mechanical, vibrational and electronic properties of four high‐symmetry stackings (AA, AA′${\rm AA}^{\prime }$, AB, and AB′${\rm AB}^{\prime }$) of SnX2${\rm SnX}_2$ bilayers. Binding‐energy analysis identifies AA and AB′${\rm AB}^{\prime }$ as the most stable configurations for both compounds. Elastic constants and bulk‐to‐shear modulus ratio confirm mechanical stability and pronounced in‐plane rigidity compared to out‐of‐plane stiffness, consistent with strong intralayer covalent bonding and weak interlayer Van der Waals interactions. Different mechanical response among bilayer, monolayer, and bulk materials highlight the role of interlayer coupling, however stacking effect is limited in bilayers. Phonon dispersions demonstrate the dynamical stability of AA, AB, AB′${\rm AB}^{\prime }$ configurations, with flat longitudinal‐optical and transverse‐acoustic modes indicating vibrational localization and reduced phonon scattering. Raman‐active interlayer breathing modes further confirm finite interlayer interactions and broken inversion symmetry. G0W0$G_0W_0$ calculations reveal indirect bandgaps in the range of 2.72–2.89 eV (1.56–1.72 eV) for SnS2${\rm SnS}_2$ (SnSe2${\rm SnSe}_2$), characterized by relatively flat valence‐band maxima and dispersive conduction‐band minima. These results establish stacking order as a key parameter for tuning the physical properties of SnX2${\rm SnX}_2$ bilayers and their optoelectronic applications. [ABSTRACT FROM AUTHOR]
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        Value: 10.1002/adts.70525
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      – Code: eng
        Text: English
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        PageCount: 11
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        Type: general
      – SubjectFull: Transition metal chalcogenides
        Type: general
      – SubjectFull: Morphology
        Type: general
      – SubjectFull: Mechanical behavior of materials
        Type: general
      – SubjectFull: Quantum mechanics
        Type: general
      – SubjectFull: Vibrational spectra
        Type: general
      – SubjectFull: Electronic materials
        Type: general
    Titles:
      – TitleFull: Stacking Dependent Structural, Mechanical, Vibrational, and Electronic Properties of SnX2 (X = S, Se): A First Principles Study.
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            NameFull: Chowdhury, Rudra
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            NameFull: Samudrala, Appalakondaiah
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            – D: 01
              M: 08
              Text: Aug2026
              Type: published
              Y: 2026
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