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Pressure-driven electronic topology and structural phase transitions in Bi2Te2.1Se0.9.

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Title: Pressure-driven electronic topology and structural phase transitions in Bi2Te2.1Se0.9.
Authors: Tsai, Yi-Jia1,2 (AUTHOR), Jian, Sheng-Rui3,4 (AUTHOR), Gospodinov, Marin M.5 (AUTHOR), Marinova, Vera6,7 (AUTHOR), Dimitrov, Dimitre Z.5,6,7 (AUTHOR), Zhang, Dong-Zhou8 (AUTHOR), Chuang, Yu-Chun9,10 (AUTHOR), Chen, Yang-Yuan2 (AUTHOR), Ou, Min-Nan1,2 (AUTHOR) oumn@gate.sinica.edu.tw, Juang, Jenh-Yih1,6 (AUTHOR) jyjuang@nycu.edu.tw, Lin, Chih-Ming1 (AUTHOR) cm_lin@phys.nthu.edu.tw
Source: Journal of Physics & Chemistry of Solids. Jun2026, Vol. 213, pN.PAG-N.PAG. 1p.
Subjects: Phase transitions, Charge transfer, Electronic band structure, Bulk modulus, Thermoelectric materials
Abstract: Synchrotron angle-dispersive X-ray diffraction (ADXRD), Raman scattering, and difference-Fourier electron-density mapping were conducted to track a canonical cascade phase transition of R 3 ‾ m → C 2 / m → C 2 / c → I m 3 ‾ m in Bi 2 Te 2.1 Se 0.9 up to 45.0(2) GPa. The phase sequence resembles that reported for the Se-dominant counterpart Bi 2 Se 2.1 Te 0.9 , except that each transition onset is systematically shifted to higher pressures by ∼2-6 GPa, emphasizing the pronounced compositional sensitivity of phase stability in Bi–Te–Se solid solutions. Notably, these structural transformations are preceded by a Lifshitz-type electronic-topological transition (ETT) at ∼2.9 GPa, as evidenced by concurrent anomalies in the A 1 g 2 breathing mode and the axial modulus. This indicates that the ETT is closely linked to pressure-induced carrier redistribution and the accompanying lattice distortion that ultimately drives van der Waals (vdW) gap collapse. Difference-Fourier electron-density mapping further reveals a progressive charge transfer from Bi-6 p states toward antibonding Te/Se-derived states, followed by charge accumulation in interstitial regions that stabilizes the high-pressure cubic network. Equation-of-state fits yield bulk moduli of 32.3 ± 0.1, 77.1 ± 1.4, 233.9 ± 8.8, and 153.1 ± 2.2 GPa for the R 3 ‾ m , C 2 / m , C 2 / c , and I m 3 ‾ m phases, respectively, documenting systematic stiffening upon progressive suppression of vdW-layer compressibility. Increasing Se content stiffens the rhombohedral phonons of parent Bi 2 Te 3 , elevates the Lifshitz pressure, and stabilizes complex nine-/ten-layer polytypes absent in Te-doped Bi 2 Se 3. These elastic, structural, and vibrational benchmarks provide quantitative constraints for modeling lattice dynamics and transport in alloyed Bi-chalcogenides and clarify how targeted substitution modulates the interplay between electronic and structural instabilities under pressure. • Pressure‐induced Rhombohedral.→ Monoclinic → Cubic cascade in Bi 2 Te 2. 1 Se 0. 9 resolved up to 45 GPa. • Early Lifshitz electronic-topological transition at 2.9 GPa precedes lattice collapse. • Difference-Fourier maps reveal Bi-6 p.→ Chalcogen charge transfer that governs phase stability. • Stepwise bulk-modulus rise (32.→ 234 GPa) provides benchmark elastic data for thermoelectric alloy design. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Physics & Chemistry of Solids is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Label: Title
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  Data: Pressure-driven electronic topology and structural phase transitions in Bi2Te2.1Se0.9.
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  Data: <searchLink fieldCode="AR" term="%22Tsai%2C+Yi-Jia%22">Tsai, Yi-Jia</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Jian%2C+Sheng-Rui%22">Jian, Sheng-Rui</searchLink><relatesTo>3,4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Gospodinov%2C+Marin+M%2E%22">Gospodinov, Marin M.</searchLink><relatesTo>5</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Marinova%2C+Vera%22">Marinova, Vera</searchLink><relatesTo>6,7</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Dimitrov%2C+Dimitre+Z%2E%22">Dimitrov, Dimitre Z.</searchLink><relatesTo>5,6,7</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Dong-Zhou%22">Zhang, Dong-Zhou</searchLink><relatesTo>8</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chuang%2C+Yu-Chun%22">Chuang, Yu-Chun</searchLink><relatesTo>9,10</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Yang-Yuan%22">Chen, Yang-Yuan</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ou%2C+Min-Nan%22">Ou, Min-Nan</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> oumn@gate.sinica.edu.tw</i><br /><searchLink fieldCode="AR" term="%22Juang%2C+Jenh-Yih%22">Juang, Jenh-Yih</searchLink><relatesTo>1,6</relatesTo> (AUTHOR)<i> jyjuang@nycu.edu.tw</i><br /><searchLink fieldCode="AR" term="%22Lin%2C+Chih-Ming%22">Lin, Chih-Ming</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> cm_lin@phys.nthu.edu.tw</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physics+%26+Chemistry+of+Solids%22">Journal of Physics & Chemistry of Solids</searchLink>. Jun2026, Vol. 213, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Phase+transitions%22">Phase transitions</searchLink><br /><searchLink fieldCode="DE" term="%22Charge+transfer%22">Charge transfer</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+band+structure%22">Electronic band structure</searchLink><br /><searchLink fieldCode="DE" term="%22Bulk+modulus%22">Bulk modulus</searchLink><br /><searchLink fieldCode="DE" term="%22Thermoelectric+materials%22">Thermoelectric materials</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Synchrotron angle-dispersive X-ray diffraction (ADXRD), Raman scattering, and difference-Fourier electron-density mapping were conducted to track a canonical cascade phase transition of R 3 ‾ m → C 2 / m → C 2 / c → I m 3 ‾ m in Bi 2 Te 2.1 Se 0.9 up to 45.0(2) GPa. The phase sequence resembles that reported for the Se-dominant counterpart Bi 2 Se 2.1 Te 0.9 , except that each transition onset is systematically shifted to higher pressures by ∼2-6 GPa, emphasizing the pronounced compositional sensitivity of phase stability in Bi–Te–Se solid solutions. Notably, these structural transformations are preceded by a Lifshitz-type electronic-topological transition (ETT) at ∼2.9 GPa, as evidenced by concurrent anomalies in the A 1 g 2 breathing mode and the axial modulus. This indicates that the ETT is closely linked to pressure-induced carrier redistribution and the accompanying lattice distortion that ultimately drives van der Waals (vdW) gap collapse. Difference-Fourier electron-density mapping further reveals a progressive charge transfer from Bi-6 p states toward antibonding Te/Se-derived states, followed by charge accumulation in interstitial regions that stabilizes the high-pressure cubic network. Equation-of-state fits yield bulk moduli of 32.3 ± 0.1, 77.1 ± 1.4, 233.9 ± 8.8, and 153.1 ± 2.2 GPa for the R 3 ‾ m , C 2 / m , C 2 / c , and I m 3 ‾ m phases, respectively, documenting systematic stiffening upon progressive suppression of vdW-layer compressibility. Increasing Se content stiffens the rhombohedral phonons of parent Bi 2 Te 3 , elevates the Lifshitz pressure, and stabilizes complex nine-/ten-layer polytypes absent in Te-doped Bi 2 Se 3. These elastic, structural, and vibrational benchmarks provide quantitative constraints for modeling lattice dynamics and transport in alloyed Bi-chalcogenides and clarify how targeted substitution modulates the interplay between electronic and structural instabilities under pressure. • Pressure‐induced Rhombohedral.→ Monoclinic → Cubic cascade in Bi 2 Te 2. 1 Se 0. 9 resolved up to 45 GPa. • Early Lifshitz electronic-topological transition at 2.9 GPa precedes lattice collapse. • Difference-Fourier maps reveal Bi-6 p.→ Chalcogen charge transfer that governs phase stability. • Stepwise bulk-modulus rise (32.→ 234 GPa) provides benchmark elastic data for thermoelectric alloy design. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Physics & Chemistry of Solids is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.jpcs.2026.113604
    Languages:
      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Phase transitions
        Type: general
      – SubjectFull: Charge transfer
        Type: general
      – SubjectFull: Electronic band structure
        Type: general
      – SubjectFull: Bulk modulus
        Type: general
      – SubjectFull: Thermoelectric materials
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    Titles:
      – TitleFull: Pressure-driven electronic topology and structural phase transitions in Bi2Te2.1Se0.9.
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              Text: Jun2026
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