Unveiling the Impact of Short‐Range Order of Si─Si Dimer in 2D Si2Te3 from First‐Principles Calculations
Short‐range order (SRO) significantly influences material properties, but complete understanding of the effect of SRO on properties is challenging due to experimental and computational limitations. The SRO of anisotropic Si─Si dimers in Si2Te3 influences significantly on electronic and optical prope...
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2025-08-01
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| Series: | Small Structures |
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| Online Access: | https://doi.org/10.1002/sstr.202500048 |
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| author | June Ho Lee Jaeseon Kim Youngjun Park Yonghun Shin Eun Ho Kim Donghwa Lee |
| author_facet | June Ho Lee Jaeseon Kim Youngjun Park Yonghun Shin Eun Ho Kim Donghwa Lee |
| author_sort | June Ho Lee |
| collection | DOAJ |
| description | Short‐range order (SRO) significantly influences material properties, but complete understanding of the effect of SRO on properties is challenging due to experimental and computational limitations. The SRO of anisotropic Si─Si dimers in Si2Te3 influences significantly on electronic and optical properties so its arrangement has received wide attention. However, discrepancies between experimental observations and theoretical estimates of dimer orientations hinder understanding of the effect of SRO on the properties of Si2Te3. Density functional theory calculations are employed to identify energetically preferred dimer orientations from an SRO perspective. The results show that α‐SRO not only enhances structural stability due to optimized Si(s)─Te(p) bonding orbitals but also directly influences the material's bandgap. Furthermore, it is demonstrated that strain can control dimer orientation, tuning the bandgap by lowering the energy level of the Si(s)─Te(p) antibonding orbitals. This work deepens the fundamental understanding of Si2Te3 and provides a methodology for studying SRO‐related energetics and property changes in various materials. |
| format | Article |
| id | doaj-art-3bfe27cb890d4b4ba2022d1787f36ab7 |
| institution | Kabale University |
| issn | 2688-4062 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Small Structures |
| spelling | doaj-art-3bfe27cb890d4b4ba2022d1787f36ab72025-08-20T03:40:54ZengWiley-VCHSmall Structures2688-40622025-08-0168n/an/a10.1002/sstr.202500048Unveiling the Impact of Short‐Range Order of Si─Si Dimer in 2D Si2Te3 from First‐Principles CalculationsJune Ho Lee0Jaeseon Kim1Youngjun Park2Yonghun Shin3Eun Ho Kim4Donghwa Lee5Department of Materials Science and Engineering (MSE) Division of Advanced Materials Science (AMS) Pohang University of Science and Technology (POSTECH) Pohang 37673 Republic of KoreaDepartment of Materials Science and Engineering (MSE) Division of Advanced Materials Science (AMS) Pohang University of Science and Technology (POSTECH) Pohang 37673 Republic of KoreaDepartment of Materials Science and Engineering (MSE) Division of Advanced Materials Science (AMS) Pohang University of Science and Technology (POSTECH) Pohang 37673 Republic of KoreaDepartment of Materials Science and Engineering (MSE) Division of Advanced Materials Science (AMS) Pohang University of Science and Technology (POSTECH) Pohang 37673 Republic of KoreaDepartment of Materials Science and Engineering (MSE) Division of Advanced Materials Science (AMS) Pohang University of Science and Technology (POSTECH) Pohang 37673 Republic of KoreaDepartment of Materials Science and Engineering (MSE) Division of Advanced Materials Science (AMS) Pohang University of Science and Technology (POSTECH) Pohang 37673 Republic of KoreaShort‐range order (SRO) significantly influences material properties, but complete understanding of the effect of SRO on properties is challenging due to experimental and computational limitations. The SRO of anisotropic Si─Si dimers in Si2Te3 influences significantly on electronic and optical properties so its arrangement has received wide attention. However, discrepancies between experimental observations and theoretical estimates of dimer orientations hinder understanding of the effect of SRO on the properties of Si2Te3. Density functional theory calculations are employed to identify energetically preferred dimer orientations from an SRO perspective. The results show that α‐SRO not only enhances structural stability due to optimized Si(s)─Te(p) bonding orbitals but also directly influences the material's bandgap. Furthermore, it is demonstrated that strain can control dimer orientation, tuning the bandgap by lowering the energy level of the Si(s)─Te(p) antibonding orbitals. This work deepens the fundamental understanding of Si2Te3 and provides a methodology for studying SRO‐related energetics and property changes in various materials.https://doi.org/10.1002/sstr.2025000482D materialschemical bondingdensity functional theorydisordered structuresshort‐range order |
| spellingShingle | June Ho Lee Jaeseon Kim Youngjun Park Yonghun Shin Eun Ho Kim Donghwa Lee Unveiling the Impact of Short‐Range Order of Si─Si Dimer in 2D Si2Te3 from First‐Principles Calculations Small Structures 2D materials chemical bonding density functional theory disordered structures short‐range order |
| title | Unveiling the Impact of Short‐Range Order of Si─Si Dimer in 2D Si2Te3 from First‐Principles Calculations |
| title_full | Unveiling the Impact of Short‐Range Order of Si─Si Dimer in 2D Si2Te3 from First‐Principles Calculations |
| title_fullStr | Unveiling the Impact of Short‐Range Order of Si─Si Dimer in 2D Si2Te3 from First‐Principles Calculations |
| title_full_unstemmed | Unveiling the Impact of Short‐Range Order of Si─Si Dimer in 2D Si2Te3 from First‐Principles Calculations |
| title_short | Unveiling the Impact of Short‐Range Order of Si─Si Dimer in 2D Si2Te3 from First‐Principles Calculations |
| title_sort | unveiling the impact of short range order of si─si dimer in 2d si2te3 from first principles calculations |
| topic | 2D materials chemical bonding density functional theory disordered structures short‐range order |
| url | https://doi.org/10.1002/sstr.202500048 |
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