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PreprintCC BY 4.0arXiv

Anharmonic Phonon Renormalization and Defect Tolerance of the Thermoelectric Power Factor in Monolayer SnSe

  • Nguyen Tran Gia Bao
  • Thang Bach Phan
  • Vu Thi Hanh Thu
  • Nguyen Tuan Hung
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Abstract

Monolayer tin selenide (SnSe) exhibits phase-dependent anharmonic lattice dynamics, yet their consequences for the thermoelectric power factor (PF) and point-defect tolerance remain unresolved. We combine density functional theory, the stochastic self-consistent harmonic approximation (SSCHA), and Boltzmann transport calculations including electron-phonon and electron-defect scattering to investigate monolayer α-SnSe (Pnma) and β-SnSe (Cmcm). In dynamically stable α-SnSe, SSCHA renormalizes the finite-temperature phonons without changing the qualitative n-type transport picture. In β-SnSe, SSCHA removes the harmonic soft-mode instability of the Cmcm phase at 800-1000 K, and thereby enables high-temperature transport calculations; LO/TO-2 is the principal electron-scattering channel. In the lower-density window near 1012 cm−2, the n-type PF reaches 15-19 μW/(K2·cm) at 800-900 K and exceeds the p-type PF primarily because of the higher electrical conductivity. Se vacancies (VSe) produce weaker electron-defect scattering than Sn vacancies (VSn), and p-type transport is less defect tolerant than n-type transport in both phases. We define an operational critical defect concentration, Ccrit, at which the PF decreases by 15% relative to the corresponding defect-free value. The lowest Ccrit is 8.841×10−5 (approximately 88 ppm) for p-type α-SnSe with VSn; for n-type β-SnSe with VSe, the 15% threshold is not reached up to 5×10−3 (5000 ppm). These results distinguish finite-temperature phonon renormalization in stable α-SnSe from anharmonic stabilization in β-SnSe and provide defect-concentration limits for preserving the PF.

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Cite

BibTeXRIS
BibTeX
@misc{bao2026anharmonic,
  title = {{Anharmonic Phonon Renormalization and Defect Tolerance of the Thermoelectric Power Factor in Monolayer SnSe}},
  author = {Nguyen Tran Gia Bao and Thang Bach Phan and Vu Thi Hanh Thu and Nguyen Tuan Hung},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.20019},
  eprint = {2609.20019},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.20019},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Anharmonic Phonon Renormalization and Defect Tolerance of the Thermoelectric Power Factor in Monolayer SnSe
AU  - Nguyen Tran Gia Bao
AU  - Thang Bach Phan
AU  - Vu Thi Hanh Thu
AU  - Nguyen Tuan Hung
PY  - 2026
DA  - 2026/09/17
PB  - arXiv
DO  - 10.48550/arxiv.2609.20019
UR  - https://arxiv.org/abs/2609.20019
AB  - Monolayer tin selenide (SnSe) exhibits phase-dependent anharmonic lattice dynamics, yet their consequences for the thermoelectric power factor (PF) and point-defect tolerance remain unresolved. We combine density functional theory, the stochastic self-consistent harmonic approximation (SSCHA), and Boltzmann transport calculations including electron-phonon and electron-defect scattering to investigate monolayer α-SnSe (Pnma) and β-SnSe (Cmcm). In dynamically stable α-SnSe, SSCHA renormalizes the finite-temperature phonons without changing the qualitative n-type transport picture. In β-SnSe, SSCHA removes the harmonic soft-mode instability of the Cmcm phase at 800-1000 K, and thereby enables high-temperature transport calculations; LO/TO-2 is the principal electron-scattering channel. In the lower-density window near 10^12 cm^−2, the n-type PF reaches 15-19 μW/(K^2·cm) at 800-900 K and exceeds the p-type PF primarily because of the higher electrical conductivity. Se vacancies (V_Se) produce weaker electron-defect scattering than Sn vacancies (V_Sn), and p-type transport is less defect tolerant than n-type transport in both phases. We define an operational critical defect concentration, C_crit, at which the PF decreases by 15% relative to the corresponding defect-free value. The lowest C_crit is 8.841×10^−5 (approximately 88 ppm) for p-type α-SnSe with V_Sn; for n-type β-SnSe with V_Se, the 15% threshold is not reached up to 5×10^−3 (5000 ppm). These results distinguish finite-temperature phonon renormalization in stable α-SnSe from anharmonic stabilization in β-SnSe and provide defect-concentration limits for preserving the PF.
ER  -