Phonon transport manipulation in TiSe2 via reversible charge density wave melting
Source abstract
Abstract
Titanium diselenide (TiSe 2 ) is a layered material that under a critical temperature of T c ≈ 200 K features a periodic modulation of the electron density, known as charge density wave (CDW), which finds applications in quantum information and emerging electronic devices. Here, we present first-principles calculations showing the suppression of the CDW via photoexcitation and consequent stabilization of the undistorted high-temperature phase, in agreement with experimental observations. Interestingly, the unfolded CDW melting is accompanied by a sizable reduction in the thermal conductivity, κ , of up to 25% and a large entropy increase of ~10 J K −1 kg −1 . The significant κ variation is almost entirely originated from photoinduced changes in the phonon–phonon scattering processes involving a high-symmetry soft phonon mode. Our results open new possibilities in the design of devices for thermal management and phonon-based logic, and suggest original applications in the of context solid-state cooling.
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Research context
OpenAlex topics: Advanced Thermoelectric Materials and Devices · 2D Materials and Applications · Semiconductor materials and interfaces
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (84)
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1. Li, N. et al. Colloquium: phononics: manipulating heat flow with electronic analogs and beyond. Rev. Mod. Phys. 84, 1045 (2012).10.1103/RevModPhys.84.1045 ↗
2. Volz, S. et al. Nanophononics: state of the art and perspectives. Eur. Phys. J. B 89, 15 (2016).10.1140/epjb/e2015-60727-7 ↗
3. Swoboda, T., Klinar, K., Yalamarthy, A. S., Kitanovski, A. & Muñoz Rojo, M. Thermal control devices: solid-state thermal control devices. Adv. Elec. Mater. 7, 2170008 (2021).10.1002/aelm.202170008 ↗
4. Moore, A. L. & Shi, L. Emerging challenges and materials for thermal management of electronics. Mater. Today 17, 163 (2014).10.1016/j.mattod.2014.04.003 ↗
5. Zeng, Y. et al. Extreme fast charging of commercial Li-ion batteries via combined thermal switching and self-heating approaches. Nat. Commun. 14, 3229 (2023).10.1038/s41467-023-38823-9 ↗
6. Wehmeyer, G., Yabuki, T., Monachon, C., Wu, J. & Dames, C. Thermal diodes, regulators, and switches: physical mechanisms and potential applications. Appl. Phys. Rev. 4, 041304 (2017).10.1063/1.5001072 ↗
7. Ihlefeld, J. F. et al. Room-temperature voltage tunable phonon thermal conductivity via reconfigurable interfaces in ferroelectric thin films. Nano Lett. 15, 1791 (2015).10.1021/nl504505t ↗
8. Langenberg, E. et al. Ferroelectric domain walls in PbTiO3 are effective regulators of heat flow at room temperature. Nano Lett. 19, 7901 (2019).10.1021/acs.nanolett.9b02991 ↗
9. Aryana, K. et al. Observation of solid-state bidirectional thermal conductivity switching in antiferroelectric lead zirconate (PbZrO3). Nat. Commun. 13, 1573 (2022).10.1038/s41467-022-29023-y ↗
10. Negi, A. et al. Ferroelectric domain wall engineering enables thermal modulation in PMN-PT single crystals. Adv. Mater. 35, 2211286 (2023).10.1002/adma.202211286 ↗
11. Wang, J.-J., Wang, Y., Ihlefeld, J. F., Hopkins, P. E. & Chen, L.-Q. Tunable thermal conductivity via domain structure engineering in ferroelectric thin films: a phase-field simulation. Acta Mater. 111, 220 (2016).10.1016/j.actamat.2016.03.069 ↗
12. Seijas-Bellido, J. A. et al. A phononic switch based on ferroelectric domain walls. Phys. Rev. B 96, 140101(R) (2017).10.1103/PhysRevB.96.140101 ↗
13. Royo, M., Escorihuela-Salayero, C., Íñiguez, J. & Rurali, R. Ferroelectric domain wall phonon polarizer. Phys. Rev. Mater. 1, 051402(R) (2017).10.1103/PhysRevMaterials.1.051402 ↗
14. Liu, C., Chen, Y. & Dames, C. Electric-field-controlled thermal switch in ferroelectric materials using first-principles calculations and domain-wall engineering. Phys. Rev. Appl. 11, 044002 (2019).10.1103/PhysRevApplied.11.044002 ↗
15. Dangić, Đ., Murray, É. D., Fahy, S. & Savić, I. Structural and thermal transport properties of ferroelectric domain walls in GeTe from first principles. Phys. Rev. B 101, 184110 (2020).10.1103/PhysRevB.101.184110 ↗
16. Qin, G., Qin, Z., Yue, S.-Y., Yan, Q.-B. & Hu, M. External electric field driving the ultra-low thermal conductivity of silicene. Nanoscale 9, 7227 (2017).10.1039/C7NR01596H ↗
17. Seijas-Bellido, J. A., Aramberri, H., Íñiguez, J. & Rurali, R. Electric control of the heat flux through electrophononic effects. Phys. Rev. B 97, 184306 (2018).10.1103/PhysRevB.97.184306 ↗
18. Seijas-Bellido, J. A., Íñiguez, J. & Rurali, R. Anisotropy-driven thermal conductivity switching and thermal hysteresis in a ferroelectric. Appl. Phys. Lett. 115, 192903 (2019).10.1063/1.5127825 ↗
19. Torres, P., Seijas-Bellido, J. A., Escorihuela-Sayalero, C., Íñiguez, J. & Rurali, R. Theoretical investigation of lattice thermal conductivity and electrophononic effects in SrTiO3. Phys. Rev. Mater. 3, 044404 (2019).10.1103/PhysRevMaterials.3.044404 ↗
20. Torres, P., Íñiguez, J. & Rurali, R. Giant electrophononic response in PbTiO3 by strain engineering. Phys. Rev. Lett. 123, 185901 (2019).10.1103/PhysRevLett.123.185901 ↗
21. Yang, Z., Yuan, K., Meng, J. & Hu, M. Electric field tuned anisotropic to isotropic thermal transport transition in monolayer borophene without altering its atomic structure. Nanoscale 12, 19178 (2020).10.1039/D0NR03273E ↗
22. Cazorla, C. & Rurali, R. Dynamical tuning of the thermal conductivity via magnetophononic effects. Phys. Rev. B 105, 104401 (2022).10.1103/PhysRevB.105.104401 ↗
23. Cazorla, C., Stengel, M., Íñiguez, J. & Rurali, R. Giant multiphononic effects in a perovskite oxide. npj Comput. Mater. 9, 97 (2023).10.1038/s41524-023-01057-w ↗
24. Morosan, E. et al. Superconductivity in CuxTiSe2. Nat. Phys. 2, 544 (2006).10.1038/nphys360 ↗
25. Watson, M. D. et al. Strong-coupling charge density wave in monolayer TiSe2. 2D Mater. 8, 015004 (2021).10.1088/2053-1583/abafec ↗
26. Möhr-Vorobeva, E. et al. Nonthermal melting of a charge density wave in TiSe2. Phys. Rev. Lett. 107, 036403 (2011).10.1103/PhysRevLett.107.036403 ↗
27. Burian, M. et al. Structural involvement in the melting of the charge density wave in 1T-TiSe2. Phys. Rev. Res. 3, 013128 (2021).10.1103/PhysRevResearch.3.013128 ↗
28. Huber, M. et al. Ultrafast creation of a light-induced semimetallic state in strongly excited 1T-TiSe2. Sci. Adv. 10, eadl4481 (2024).10.1126/sciadv.adl4481 ↗
29. Li, B., Wang, L. & Casati, G. Negative differential thermal resistance and thermal transistor. Appl. Phys. Lett. 88, 143501 (2006).10.1063/1.2191730 ↗
30. Pouget, J.-P. & Canadell, E. Structural approach to charge density waves in low-dimensional systems: electronic instability and chemical bonding. Rep. Prog. Phys. 87, 026501 (2024).10.1088/1361-6633/ad124f ↗
31. Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).10.1103/PhysRevB.54.11169 ↗
32. Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comp. Mater. Sci. 6, 15 (1996).10.1016/0927-0256(96)00008-0 ↗
33. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994).10.1103/PhysRevB.50.17953 ↗
34. Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758 (1999).10.1103/PhysRevB.59.1758 ↗
35. Perdew, J. P. & Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23, 5048 (1981).10.1103/PhysRevB.23.5048 ↗
36. Ceperley, D. M. & Alder, B. J. Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 45, 566 (1980).10.1103/PhysRevLett.45.566 ↗
37. Calandra, M. & Mauri, F. Charge-density wave and superconducting dome in TiSe2 from electron–phonon interaction. Phys. Rev. Lett. 106, 196406 (2011).10.1103/PhysRevLett.106.196406 ↗
38. Calandra, M. & Mauri, F. Calandra and Mauri reply. Phys. Rev. Lett. 112, 049702 (2014).10.1103/PhysRevLett.112.049702 ↗
39. Bianco, R., Calandra, M. & Mauri, F. Electronic and vibrational properties of TiSe2 in the charge-density-wave phase from first principles. Phys. Rev. B 92, 094107 (2015).10.1103/PhysRevB.92.094107 ↗
40. Togo, A. & Tanaka, I. First principles phonon calculations in materials science. Scr. Mater. 108, 1 (2015).10.1016/j.scriptamat.2015.07.021 ↗
41. Li, W., Carrete, J., Katcho, N. A. & Mingo, N. ShengBTE: a solver of the Boltzmann transport equation for phonons. Comp. Phys. Commun. 185, 1747 (2014).10.1016/j.cpc.2014.02.015 ↗
42. Raya-Moreno, M., Cartoixà, X. & Carrete, J. BTE-Barna: an extension of almaBTE for thermal simulation of devices based on 2D materials. Comput. Phys. Commun. 281, 108504 (2022).10.1016/j.cpc.2022.108504 ↗
43. Dongre, B. et al. Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si. J. Mater. Chem. A 8, 1273 (2020).10.1039/C9TA11424F ↗
44. Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter 21, 395502 (2009).10.1088/0953-8984/21/39/395502 ↗
45. Giannozzi, P. et al. Advanced capabilities for materials modelling with QUANTUM ESPRESSO. J. Phys. Condens. Matter 29, 465901 (2017).10.1088/1361-648X/aa8f79 ↗
46. Timrov, I., Marzari, N. & Cococcioni, M. HP—a code for the calculation of Hubbard parameters using density-functional perturbation theory. Comput. Phys. Commun. 279, 108455 (2022).10.1016/j.cpc.2022.108455 ↗
47. Novko, D., Torbatian, Z. & Lončarić, I. Electron correlations rule the phonon-driven instability in single-layer TiSe2. Phys. Rev. B 106, 245108 (2022).10.1103/PhysRevB.106.245108 ↗
48. Floris, A. et al. Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials. Phys. Rev. B 101, 064305 (2020).10.1103/PhysRevB.101.064305 ↗
49. Poncé, S., Margine, E., Verdi, C. & Giustino, F. EPW: electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions. Comput. Phys. Commun. 209, 116 (2016).10.1016/j.cpc.2016.07.028 ↗
50. Damle, A., Lin, L. & Ying, L. SCDM-k: localized orbitals for solids via selected columns of the density matrix. J. Comput. Phys. 334, 1 (2017).10.1016/j.jcp.2016.12.053 ↗
51. Mostofi, A. A. et al. An updated version of wannier90: a tool for obtaining maximally-localised Wannier functions. Comput. Phys. Commun. 185, 2309 (2014).10.1016/j.cpc.2014.05.003 ↗
52. Zhou, J.-J. et al. Ab initio electron–phonon interactions in correlated electron systems. Phys. Rev. Lett. 127, 126404 (2021).10.1103/PhysRevLett.127.126404 ↗
53. Protik, N. H., Li, C., Pruneda, M., Broido, D. & Ordejón, P. The elphbolt ab initio solver for the coupled electron–phonon Boltzmann transport equations. npj Comput. Mater. 8, 28 (2022).10.1038/s41524-022-00710-0 ↗
54. Sugawara, K. et al. Unconventional charge-density-wave transition in monolayer 1T-TiSe2. ACS Nano 10, 1341 (2016).10.1021/acsnano.5b06727 ↗
55. Chen, P. et al. Charge density wave transition in single-layer titanium diselenide. Nat. Commun. 6, 8943 (2015).10.1038/ncomms9943 ↗
56. Fang, X.-Y., Hong, H., Chen, P. & Chiang, T.-C. X-ray study of the charge-density-wave transition in single-layer TiSe2. Phys. Rev. B 95, 201409(R) (2017).10.1103/PhysRevB.95.201409 ↗
57. Di Salvo, F. J., Moncton, D. E. & Waszczak, J. V. Electronic properties and superlattice formation in the semimetal TiSe2. Phys. Rev. B 14, 4321 (1976).10.1103/PhysRevB.14.4321 ↗
58. Guster, B., Canadell, E., Pruneda, M. & Ordejón, P. First principles analysis of the CDW instability of single-layer 1T-TiSe2 and its evolution with charge carrier density. 2D Mater. 5, 025024 (2018).10.1088/2053-1583/aab568 ↗
59. Weber, F. et al. Electron–phonon coupling and the soft phonon mode in TiSe2. Phys. Rev. Lett. 107, 266401 (2011).10.1103/PhysRevLett.107.266401 ↗
60. Singh, B., Hsu, C.-H., Tsai, W.-F., Pereira, V. M. & Lin, H. Stable charge density wave phase in a 1T-TiSe2 monolayer. Phys. Rev. B 95, 245136 (2017).10.1103/PhysRevB.95.245136 ↗
61. Gu, X., Wei, Y., Yin, X., Li, B. & Yang, R. Colloquium: phononic thermal properties of two-dimensional materials. Rev. Mod. Phys. 90, 041002 (2018).10.1103/RevModPhys.90.041002 ↗
62. Ren, W. et al. Impact of moiré superlattice on atomic stress and thermal transport in van der Waals heterostructures. Appl. Phys. Rev. 10, 041404 (2023).10.1063/5.0159598 ↗
63. Jiang, J.-H., Lu, S. & Chen, J. Phonon focusing effect in an atomic level triangular structure. Chin. Phys. Lett. 40, 096301 (2023).10.1088/0256-307X/40/9/096301 ↗
64. Lu, S., Zhang, Z., Li, Y., Hänggi, P. & Chen, J. Phononic metagrating for lattice wave manipulation. Phys. Rev. B 109, 075404 (2024).10.1103/PhysRevB.109.075404 ↗
65. Riekel, C. Structure refinement of TiSe2 by neutron diffraction. J. Solid. State Chem. 17, 389 (1976).10.1016/S0022-4596(76)80008-4 ↗
66. Cepellotti, A. et al. Phonon hydrodynamics in two-dimensional materials. Nat. Commun. 6, 6400 (2020).10.1038/ncomms7400 ↗
67. Lindsay, L., Katre, A., Cepellotti, A. & Mingo, N. Perspective on ab initio phonon thermal transport. J. Appl. Phys. 126, 050902 (2019).10.1063/1.5108651 ↗
68. Jiang, J., Lu, S., Ouyang, Y. & Chen, J. How hydrodynamic phonon transport determines the convergence of thermal conductivity in two-dimensional materials. Nanomaterials 12, 2854 (2022).10.3390/nano12162854 ↗
69. Zhou, J. S. et al. Anharmonicity and doping melt the charge density wave in single-layer TiSe2. Nano Lett. 20, 4809 (2020).10.1021/acs.nanolett.0c00597 ↗
70. Wei, M. J. et al. Manipulating charge density wave order in monolayer 1T-TiSe2 by strain and charge doping: a first-principles investigation. Phys. Rev. B 96, 165404 (2017).10.1103/PhysRevB.96.165404 ↗
71. Fu, Z.-G. et al. Doping stability and charge-density-wave transition of strained 1T-TiSe2 monolayer. EPL 120, 17006 (2017).10.1209/0295-5075/120/17006 ↗
72. Kusmartseva, A. F., Sipos, B., Berger, H., Forró, L. & Tutiš, E. Pressure induced superconductivity in pristine 1T-TiSe2. Phys. Rev. Lett. 103, 236401 (2009).10.1103/PhysRevLett.103.236401 ↗
73. Snow, C. S., Karpus, J. F., Cooper, S. L., Kidd, T. E. & Chiang, T.-C. Quantum melting of the charge–density–wave state in 1T-TiSe2. Phys. Rev. Lett. 91, 136402 (2003).10.1103/PhysRevLett.91.136402 ↗
74. Moulding, O., Muramatsu, T., Sayers, C. J., Como, E. D. & Friedemann, S. Suppression of charge–density–wave order in TiSe2 studied with high-pressure magnetoresistance. Electron. Struct. 4, 035001 (2022).10.1088/2516-1075/ac858c ↗
75. Olevano, V., Cazzaniga, M., Ferri, M., Caramella, L. & Onida, G. Comment on “charge–density wave and superconducting dome in TiSe2 from electron–phonon interaction”. Phys. Rev. Lett. 112, 049701 (2014).10.1103/PhysRevLett.112.049701 ↗
76. Carreras, A., Togo, A. & Tanaka, I. DynaPhoPy: a code for extracting phonon quasiparticles from molecular dynamics simulations. Comput. Phys. Commun. 221, 221 (2017).10.1016/j.cpc.2017.08.017 ↗
77. Peng, B. et al. Sub-picosecond photo-induced displacive phase transition in two-dimensional MoTe2. npj 2D Mater. Appl. 4, 14 (2020).10.1038/s41699-020-0147-x ↗
78. Maznev, A. A. & Wright, O. B. Demystifying umklapp vs normal scattering in lattice thermal conductivity. Am. J. Phys. 82, 1062 (2014).10.1119/1.4892612 ↗
79. Weber, L. & Gmelin, E. Transport properties of silicon. Appl. Phys. A 53, 136 (1991).10.1007/BF00323873 ↗
80. Mao, J., Chen, G. & Ren, Z. Thermoelectric cooling materials. Nat. Mater. 20, 454 (2021).10.1038/s41563-020-00852-w ↗
81. Ziabari, A., Zebarjadi, M., Vashaee, D. & Shakouri, A. Nanoscale solid-state cooling: a review. Rep. Prog. Phys. 79, 095901 (2016).10.1088/0034-4885/79/9/095901 ↗
82. Hou, H., Qian, S. & Takeuchi, I. Materials, physics and systems for multicaloric cooling. Nat. Rev. Mater. 94, 633 (2022).10.1038/s41578-022-00428-x ↗
83. Cazorla, C. Novel mechanocaloric materials for solid-state cooling applications. Appl. Phys. Rev. 6, 041316 (2019).10.1063/1.5113620 ↗
84. Rurali, R., Escorihuela-Sayalero, C., Tamarit, J. L., Íñiguez González, J. & Cazorla, C. Giant photocaloric effects across a vast temperature range in ferroelectric perovskites. Phys. Rev. Lett. 133, 11601 (2024).10.1103/PhysRevLett.133.116401 ↗