How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study
Source abstract
Abstract
Abstract The promise enabled by boron arsenide’s (BAs) high thermal conductivity (κ) in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using first principles calculations, we determine the κ reduction induced by different group IV impurities in BAs as a function of concentration and charge state. We unveil a general trend, where neutral impurities scatter phonons more strongly than the charged ones. CB and GeAs impurities show by far the weakest phonon scattering and retain BAs κ values of over ~1000 W⋅K−1⋅m−1 even at high densities. Both Si and Ge achieve large hole concentrations while maintaining high κ. Furthermore, going beyond the doping compensation threshold associated to Fermi level pinning triggers observable changes in the thermal conductivity. This informs design considerations on the doping of BAs, and it also suggests a direct way to determine the onset of compensation doping in experimental samples.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Thermal properties of materials · Graphene research and applications · Advanced Thermoelectric Materials and Devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (36)
Show source-provided references
1. Kang, J. S., Li, M., Wu, H., Nguyen, H. & Hu, Y. Experimental observation of high thermal conductivity in boron arsenide. Science 361, 575–578 (2018).10.1126/science.aat5522 ↗
2. Li, S. et al. High thermal conductivity in cubic boron arsenide crystals. Science 361, 579–581 (2018).10.1126/science.aat8982 ↗
3. Tian, F. et al. Unusual high thermal conductivity in boron arsenide bulk crystals. Science 361, 582–585 (2018).10.1126/science.aat7932 ↗
4. Lindsay, L., Broido, D. A. & Reinecke, T. L. First-principles determination of ultrahigh thermal conductivity of boron arsenide: a competitor for diamond? Phys. Rev. Lett. 111, 025901 (2013).10.1103/PhysRevLett.111.025901 ↗
5. Feng, T., Lindsay, L. & Ruan, X. Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids. Phys. Rev. B 96, 161201 (2017).10.1103/PhysRevB.96.161201 ↗
6. Liu, T.-H. et al. Simultaneously high electron and hole mobilities in cubic boron-V compounds: BP, BAs, and BSb. Phys. Rev. B 98, 081203 (2018).10.1103/PhysRevB.98.081203 ↗
7. Kim, J. et al. Thermal and thermoelectric transport measurements of an individual boron arsenide microstructure. Appl. Phys. Lett. 108, 201905 (2016).10.1063/1.4950970 ↗
8. Lv, B. et al. Experimental study of the proposed super-thermal-conductor: BAs. Appl. Phys. Lett. 106, 074105 (2015).10.1063/1.4913441 ↗
9. Zheng, Q. et al. Antisite pairs suppress the thermal conductivity of BAs. Phys. Rev. Lett. 121, 105901 (2018).10.1103/PhysRevLett.121.105901 ↗
10. Chae, S., Mengle, K., Heron, J. T. & Kioupakis, E. Point defects and dopants of boron arsenide from first-principles calculations: donor compensation and doping asymmetry. Appl. Phys. Lett. 113, 212101 (2018).10.1063/1.5062267 ↗
11. Lyons, J. L. et al. Impurity-derived p-type conductivity in cubic boron arsenide. Appl. Phys. Lett. 113, 251902 (2018).10.1063/1.5058134 ↗
12. Bushick, K., Mengle, K., Sanders, N. & Kioupakis, E. Band structure and carrier effective masses of boron arsenide: effects of quasiparticle and spin-orbit coupling corrections. Appl. Phys. Lett. 114, 022101 (2019).10.1063/1.5062845 ↗
13. Ziman, J. Electrons and phonons: the theory of transport phenomena in solids. International series of monographs on physics (OUP Oxford, 2001).
14. Omini, M. & Sparavigna, A. Beyond the isotropic-model approximation in the theory of thermal conductivity. Phys. Rev. B 53, 9064–9073 (1996).10.1103/PhysRevB.53.9064 ↗
15. Li, W., Carrete, J., Katcho, N. A. & Mingo, N. ShengBTE: a solver of the Boltzmann transport equation for phonons. Comp. Phys. Commun. 185, 1747–1758 (2014).10.1016/j.cpc.2014.02.015 ↗
16. Mingo, N., Esfarjani, K., Broido, D. A. & Stewart, D. A. Cluster scattering effects on phonon conduction in graphene. Phys. Rev. B 81, 045408 (2010).10.1103/PhysRevB.81.045408 ↗
17. Economou, E. N. Green’s functions in quantum physics (Springer, 2006). URL https://books.google.fr/books?id=s0gsAAAAYAAJ.10.1007/3-540-28841-4 ↗
18. Lindsay, L., Broido, D. A. & Reinecke, T. L. Phonon-isotope scattering and thermal conductivity in materials with a large isotope effect: a first-principles study. Phys. Rev. B 88, 144306 (2013).10.1103/PhysRevB.88.144306 ↗
19. Chen, K. et al. Ultrahigh thermal conductivity in isotope-enriched cubic boron nitride. Science 367, 555–559 (2020).10.1126/science.aaz6149 ↗
20. Tian, F. et al. Seeded growth of boron arsenide single crystals with high thermal conductivity. Appl. Phys. Lett. 112, 031903 (2018).10.1063/1.5004200 ↗
21. Feng, T. & Ruan, X. Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids. Phys. Rev. B 93, 045202 (2016).10.1103/PhysRevB.93.045202 ↗
22. Tamura, S.-i Isotope scattering of large-wave-vector phonons in GaAs and InSb: deformation-dipole and overlap-shell models. Phys. Rev. B 30, 849–854 (1984).10.1103/PhysRevB.30.849 ↗
23. Walton, D. Phonon-defect interaction. (Springer US: Boston, MA, 1975) 393–440.
24. Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558 (1993).10.1103/PhysRevB.47.558 ↗
25. Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994).10.1103/PhysRevB.49.14251 ↗
26. 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 ↗
27. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994).10.1103/PhysRevB.50.17953 ↗
28. Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758 (1999).10.1103/PhysRevB.59.1758 ↗
29. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).10.1103/PhysRevLett.77.3865 ↗
30. Burke, K., Perdew, J. P. & Ernzerhof, M. Why semilocal functionals work: accuracy of the on-top pair density and importance of system averaging. J. Chem. Phys. 109, 3760–3771 (1998).10.1063/1.476976 ↗
31. Togo, A. & Tanaka, I. First principles phonon calculations in materials science. Scr. Mater. 108, 1–5 (2015).10.1016/j.scriptamat.2015.07.021 ↗
32. Togo, A., Oba, F. & Tanaka, I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys. Rev. B 78, 134106–134114 (2008).10.1103/PhysRevB.78.134106 ↗
33. Katre, A., Carrete, J., Dongre, B., Madsen, G. K. H. & Mingo, N. Exceptionally strong phonon scattering by B substitution in cubic SiC. Phys. Rev. Lett. 119, 075902 (2017).10.1103/PhysRevLett.119.075902 ↗
34. Li, W., Lindsay, L., Broido, D. A., Stewart, D. A. & Mingo, N. Thermal conductivity of bulk and nanowire Mg2SixSn1−x alloys from first principles. Phys. Rev. B 86, 174307 (2012).10.1103/PhysRevB.86.174307 ↗
35. Carrete, J. et al. almaBTE: a solver of the space-time dependent Boltzmann transport equation for phonons in structured materials. Comput. Phys. Commun. 220, 351–362 (2017).10.1016/j.cpc.2017.06.023 ↗
36. 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 ↗