REFERENCES
1. Qin, Y.; Qin, B.; Wang, D.; Chang, C.; Zhao, L. Solid-state cooling: thermoelectrics. Energy. Environ. Sci. 2022, 15, 4527-41.
2. Qin, B.; Wang, D.; Hong, T.; et al. High thermoelectric efficiency realized in SnSe crystals via structural modulation. Nat. Commun. 2023, 14, 1366.
3. Wei, J.; Yang, L.; Ma, Z.; et al. Review of current high-ZT thermoelectric materials. J. Mater. Sci. 2020, 55, 12642-704.
4. Ganesan, P.; Gantepogu, C. S.; Duraisamy, S.; et al. Maximizing thermoelectric performance in SnTe through strategic co-doping, nanostructuring, and topological insights. J. Mater. Chem. A. 2025, 13, 8559-70.
5. Jin, Y.; Qiu, Y.; Bai, S.; et al. Modifying roles of CuSbSe2 in realizing high thermoelectric performance of GeTe. Adv. Energy. Mater. 2024, 14, 2400623.
6. Ghosh, T.; Dutta, M.; Sarkar, D.; Biswas, K. Insights into low thermal conductivity in inorganic materials for thermoelectrics. J. Am. Chem. Soc. 2022, 144, 10099-118.
7. Song, X.; Zhao, Y.; Ni, J.; Meng, S.; Dai, Z. Thermal transport properties of anisotropic materials RbCaX (X = As, Sb) with strong anharmonicity. Comput. Mater. Sci. 2022, 213, 111618.
8. Yang, X.; Xie, C.; Sun, J.; et al. Extended phase homogeneity and improved out-of-plane charge transfer in Sb and Te co-alloyed n-type BiSe layered compound with extraordinary thermoelectric performance. Mater. Today. Phys. 2023, 33, 101047.
9. Kim, Y.; Zhao, L.; Kanatzidis, M. G.; Seidman, D. N. Analysis of nanoprecipitates in a Na-Doped PbTe-SrTe thermoelectric material with a high figure of merit. ACS. Appl. Mater. Interfaces. 2017, 9, 21791-7.
10. Lin, N.; Han, S.; Ghosh, T.; et al. Metavalent bonding in cubic SnSe alloys improves thermoelectric properties over a broad temperature range. Adv. Funct. Mater. 2024, 34, 2315652.
11. Xia, M.; Record, M.; Boulet, P. Investigation of PbSnTeSe high-entropy thermoelectric alloy: a DFT approach. Materials 2022, 16, 235.
12. Liu, R.; Chen, H.; Zhao, K.; et al. Entropy as a gene‐like performance indicator promoting thermoelectric materials. Adv. Mater. 2017, 29, 1702712.
13. Wang, W.; Liu, S.; Wang, Y.; et al. Tailoring local chemical fluctuation of high-entropy structures in thermoelectric materials. Sci. Adv. 2024, 10, eadp4372.
14. Li, S.; Hou, S.; Xue, W.; et al. Manipulation of phase structure and Se vacancy to enhance the average thermoelectric performance of AgBiSe2. Mater. Today. Phys. 2022, 27, 100837.
15. Dutta, M.; Pal, K.; Etter, M.; Waghmare, U. V.; Biswas, K. Emphanisis in cubic (SnSe)0.5(AgSbSe2)0.5: dynamical off-centering of anion leads to low thermal conductivity and high thermoelectric performance. J. Am. Chem. Soc. 2021, 143, 16839-48.
16. Arora, R.; Waghmare, U. V.; Rao, C. N. R. Metavalent bonding origins of unusual properties of group IV chalcogenides. Adv. Mater. 2022, 35, 2208724.
17. Wang, Y.; Qin, B.; Shi, H.; Su, L.; Wang, D.; Zhao, L. Contrasting thermoelectric properties in cubic SnSe-NaSbSe2 and SnSe-NaSbTe2: High performance achieved via increasing cation vacancies and charge densities. Acta. Mater. 2023, 247, 118754.
18. Wang, H.; Mao, L.; Tan, X.; et al. Nontrivial thermoelectric behavior in cubic SnSe driven by spin-orbit coupling. Nano. Energy. 2018, 51, 649-55.
19. Luo, Y.; Hao, S.; Cai, S.; et al. High thermoelectric performance in the new cubic semiconductor AgSnSbSe3 by high-entropy engineering. J. Am. Chem. Soc. 2020, 142, 15187-98.
20. Van De Walle, A.; Tiwary, P.; De Jong, M.; et al. Efficient stochastic generation of special quasirandom structures. Calphad 2013, 42, 13-8.
21. Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B. 1996, 54, 11169-86.
22. Kim, D. S.; Hellman, O.; Herriman, J.; et al. Nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon. Proc. Natl. Acad. Sci. U.S.A. 2018, 115, 1992-7.
23. Li, C.; Guo, D.; Ren, X.; et al. Two-channel thermal transport and scattering channel of high-temperature phase SnSe using temperature-dependent effective potential. Mater. Today. Commun. 2023, 36, 106590.
24. Han, Z.; Yang, X.; Li, W.; Feng, T.; Ruan, X. FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity. Comput. Phys. Commun. 2022, 270, 108179.
25. Guo, Z.; Han, Z.; Feng, D.; Lin, G.; Ruan, X. Sampling-accelerated prediction of phonon scattering rates for converged thermal conductivity and radiative properties. npj. Comput. Mater. 2024, 10, 31.
26. Nelson, R.; Ertural, C.; George, J.; Deringer, V. L.; Hautier, G.; Dronskowski, R. LOBSTER: local orbital projections, atomic charges, and chemical‐bonding analysis fromprojector‐augmented‐wave‐based density‐functional theory. J. Comput. Chem. 2020, 41, 1931-40.
27. Madsen, G. K.; Carrete, J.; Verstraete, M. J. BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients. Comput. Phys. Commun. 2018, 231, 140-5.
28. Jana, S. S.; Banerjee, R.; Maiti, T. Disorder by design: high-entropy oxides as next generation thermoelectric materials. J. Mater. Chem. A. 2025, 13, 27050-68.
29. Slade, T. J.; Pal, K.; Grovogui, J. A.; et al. Contrasting SnTe-NaSbTe2 and SnTe-NaBiTe2 thermoelectric alloys: high performance facilitated by increased cation vacancies and lattice softening. J. Am. Chem. Soc. 2020, 142, 12524-35.
30. Li, J.; Ma, Z.; Wang, H.; et al. Boosting thermoelectric properties of high-entropy chalcogenides through local structural distortion and tailored chemical bonding. J. Am. Chem. Soc. 2025, 147, 41629-38.
31. Müller, P. C.; Ertural, C.; Hempelmann, J.; Dronskowski, R. Crystal orbital bond index: covalent bond orders in solids. J. Phys. Chem. C. 2021, 125, 7959-70.
32. Das, S. S.; Sadeghi, S. N.; Esfarjani, K.; Zebarjadi, M. The interplay of chemical bonding and thermoelectric properties in doped cubic GeTe. J. Mater. Chem. A. 2024, 12, 14072-86.
33. Wan, B.; Gao, Z.; Huang, X.; et al. Bonding heterogeneity inducing low lattice thermal conductivity and high thermoelectric performance in 2D CdTe2. ACS. Appl. Energy. Mater. 2022, 5, 9549-58.
34. Dutta, M.; Pal, K.; Waghmare, U. V.; Biswas, K. Bonding heterogeneity and lone pair induced anharmonicity resulted in ultralow thermal conductivity and promising thermoelectric properties in n-type AgPbBiSe3. Chem. Sci. 2019, 10, 4905-13.
35. Zacharias, M.; Volonakis, G.; Giustino, F.; Even, J. Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites. npj. Comput. Mater. 2023, 9, 153.
36. Yue, T.; Sui, P.; Zhao, Y.; Ni, J.; Meng, S.; Dai, Z. Theoretical prediction of mechanics, transport, and thermoelectric properties of full Heusler compounds Na2KSb and X2CsSb (X=K,Rb). Phys. Rev. B. 2022, 105, 184304.
37. Zhou, J.; Hellman, O.; Bernardi, M. Electron-phonon scattering in the presence of soft modes and electron mobility in SrTiO3 perovskite from first principles. Phys. Rev. Lett. 2018, 121, 226603.
38. Yue, T.; Zhao, Y.; Ni, J.; Meng, S.; Dai, Z. Strong quartic anharmonicity, ultralow thermal conductivity, high band degeneracy and good thermoelectric performance in Na2TlSb. npj. Comput. Mater. 2023, 9, 17.
39. Ai, P.; Tang, S.; Wan, D.; et al. Synergistic effect of lone-pair electron and atomic distortion in introducing anomalous phonon transport in layered PbXSeF (X= Cu, Ag) compounds with low lattice thermal conductivity. Mater. Today. Phys. 2024, 48, 101572.
40. Sarkar, D.; Dolui, K.; Taneja, V.; et al. Chemical bonding tuned lattice anharmonicity leads to a high thermoelectric performance in cubic AgSnSbTe3. Angew. Chem. Int. Ed. 2023, 62, e202308515.
41. Bai, S.; Liu, D.; Shi, H.; et al. Revealing the origin of anisotropic rashba spin‐orbital splitting and four‐phonon scattering in strontium‐tin‐selenium thermoelectrics. Adv. Funct. Mater. 2024, 35, 2414288.
42. Sun, J.; Hu, M.; Zhang, C.; Bai, L.; Zhang, C.; Wang, Q. Ultralow thermal conductivity of layered Bi2O2Se induced by twisting. Adv. Funct. Mater. 2022, 32, 2209000.
43. Lin, S.; Yue, J.; Ren, W.; Shen, C.; Zhang, H. Strong anharmonicity and medium-temperature thermoelectric efficiency in antiperovskite Ca3XN (X = P, As, Sb, Bi) compounds. J. Mater. Chem. A. 2024, 12, 19567-79.
44. Wang, X.; Gao, Z.; Zhu, G.; et al. Role of high-order anharmonicity and off-diagonal terms in thermal conductivity: a case study of multiphase CsPbBr3. Phys. Rev. B. 2023, 107, 214308.
45. Song, X.; Wang, J.; Zhao, Y.; Ni, J.; Meng, S.; Dai, Z. Extremely strong four-phonon scattering and ultra-low lattice thermal conductivity due to quartic anharmonicity in fluoride perovskites XHgF3 (X = K, Rb). Phys. Lett. A. 2022, 456, 128550.
46. Yue, T.; Zhao, Y.; Ni, J.; Meng, S.; Dai, Z. Microscopic mechanism of low lattice thermal conductivity in natural superlattice materials BaXYF(X= Cu, Ag;Y= Se, Te) including fully quartic anharmonicity. Phys. Rev. B. 2023, 107, 024301.
47. Yuan, X.; Zhao, Y.; Sui, P.; Ni, J.; Dai, Z. Anomalous phonon transport and thermoelectric properties in honeycomb compounds ACuTe (A = Na, K, Rb). J. Mater. Chem. A. 2025, 13, 5106-18.
48. Zhang, T.; Yu, T.; Ning, S.; et al. Extremely low lattice thermal conductivity leading to superior thermoelectric performance in Cu4TiSe4. ACS. Appl. Mater. Interfaces. 2023, 15, 32453-62.
49. Li, Z.; Liu, F.; Cao, P.; et al. Chemical pressure‐driven three‐ and four‐phonon scattering in SnTe: Toward suppressed lattice thermal conductivity and enhanced thermoelectric performance. Adv. Funct. Mater. 2025, 35, 2507645.
50. Chen, C.; Feng, Z.; Yao, H.; et al. Intrinsic nanostructure induced ultralow thermal conductivity yields enhanced thermoelectric performance in Zintl phase Eu2ZnSb2. Nat. Commun. 2021, 12, 5718.
51. Song, X.; Zhao, Y.; Ni, J.; Meng, S.; Dai, Z. High thermoelectric performance in XAgSe2 (X = Sc, Y) from strong quartic anharmonicity and multi-valley band structure. J. Mater. Chem. A. 2023, 11, 17138-44.
52. Yu, Y.; Zhou, C.; Ghosh, T.; et al. Doping by Design: Enhanced thermoelectric performance of GeSe alloys through metavalent bonding. Adv. Mater. 2023, 35, 2300893.
53. Wang, T.; Duan, X.; Zhang, H.; et al. Origins of three‐dimensional charge and two‐dimensional phonon transports in Pnma phase PbSnSe2 thermoelectric crystal. InfoMat 2023, 5, e12481.
55. Xia, M.; Boulet, P.; Record, M. Influence of biaxial and isotropic strain on the thermoelectric performance of PbSnTeSe high-entropy alloy: a density-functional theory study. Mater. Today. Phys. 2024, 49, 101590.
56. Bardeen, J.; Shockley, W. Deformation potentials and mobilities in non-polar crystals. Phys. Rev. 1950, 80, 72-80.
57. Xi, J.; Long, M.; Tang, L.; Wang, D.; Shuai, Z. First-principles prediction of charge mobility in carbon and organic nanomaterials. Nanoscale 2012, 4, 4348.
58. Shi, H.; Su, L.; Bai, S.; et al. Realizing high in-plane carrier mobility in n-type SnSe crystals through deformation potential modification. Energy. Environ. Sci. 2023, 16, 3128-36.







