Efficient calculation of carrier scattering rates from first principles

Abstract

The electronic transport behaviour of materials determines their suitability for technological applications. We develop a computationally efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first principles inputs. The present method extends existing polar and non-polar electron-phonon coupling, ionized impurity, and piezoelectric scattering mechanisms formulated for isotropic band structures to support highly anisotropic materials. We test the formalism by calculating the electronic transport properties of 23 semiconductors, including the large 48 atom CH 3 NH 3 PbI 3 hybrid perovskite, and comparing the results against experimental measurements and more detailed scattering simulations. The Spearman rank coefficient of mobility against experiment ( r s = 0.93) improves significantly on results obtained using a constant relaxation time approximation ( r s = 0.52). We find our approach offers similar accuracy to state-of-the art methods at approximately 1/500th the computational cost, thus enabling its use in high-throughput computational workflows for the accurate screening of carrier mobilities, lifetimes, and thermoelectric power.

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References 95

1. 1.

   Pimputkar S, Speck JS, DenBaars SP, Nakamura S. Prospects for LED lighting. Nat. Photonics. 2009;3:180.

   Not in our library10.1038/nphoton.2009.32

2. 2.

   Green MA, Ho-Baillie A, Snaith HJ. The emergence of perovskite solar cells. Nat. Photonics. 2014;8:506.

   Not in our library10.1038/nphoton.2014.134

3. 3.

   Fujishima A, Honda K. Electrochemical photolysis of water at a semiconductor electrode. Nature. 1972;238:37.

   Not in our library10.1038/238037a0

4. 4.

   Jain A, Shin Y, Persson KA. Computational predictions of energy materials using density functional theory. Nat. Rev. Mater. 2016;1:1.

   Not in our library10.1038/natrevmats.2015.4

5. 5.

   Ellmer K. Past achievements and future challenges in the development of optically transparent electrodes. Nat. Photonics. 2012;6:809.

   Not in our library10.1038/nphoton.2012.282

6. 6.

   Snyder, G. J. and Toberer, E. S. Complex thermoelectric materials. Nat. Mater. 7, 105 (2008).

   Not in our library10.1038/nmat2090

7. 7.

   Bloch F. Über die quantenmechanik der elektronen in kristallgittern. Z. Phys. 1929;52:555.

   Not in our library10.1007/bf01339455

8. 8.

   Bardeen J, Shockley W. Deformation potentials and mobilities in non-polar crystals. Phys. Rev. 1950;80:72.

   Not in our library10.1103/physrev.80.72

9. 9.

   Herring C, Vogt E. Transport and deformation-potential theory for many-valley semiconductors with anisotropic scattering. Phys. Rev. 1956;101:944.

   Not in our library10.1103/physrev.101.944

10. 10.

    Harrison WA. Scattering of electrons by lattice vibrations in nonpolar crystals. Phys. Rev. 1956;104:1281.

    Not in our library10.1103/physrev.104.1281

11. 11.

    Meijer H, Polder D. Note on polar scattering of conduction electrons in regular crystals. Physica. 1953;19:255.

    Not in our library10.1016/s0031-8914(53)80027-3

12. 12.

    Fröhlich H. Electrons in lattice fields. Adv. Phys. 1954;3:325.

    Not in our library10.1080/00018735400101213

13. 13.

    Xi L, et al. Discovery of high-performance thermoelectric chalcogenides through reliable high-throughput material screening. J. Am. Chem. Soc. 2018;140:10785.

    Not in our library10.1021/jacs.8b04704

14. 14.

    Yan J, et al. Material descriptors for predicting thermoelectric performance. Energy Environ. Sci. 2015;8:983.

    Not in our library10.1039/c4ee03157a

15. 15.

    Wang S, Wang Z, Setyawan W, Mingo N, Curtarolo S. Assessing the thermoelectric properties of sintered compounds via high-throughput ab-initio calculations. Phys. Rev. X. 2011;1:021012.

    Not in our library

16. 16.

    Faghaninia A, Ager III JW, Lo CS. Ab initio electronic gtransport model with explicit solution to the linearized Boltzmann transport equation. Phys. Rev. B. 2015;91:235123.

    Not in our library10.1103/physrevb.91.235123

17. 17.

    Mandia, A. K., Muralidharan, B., Choi, J.-H., Lee, S.-C. & Bhattacharjee, S. AMMCR: ab-initio model for mobility and conductivity calculation by using Rode Algorithm. Comput. Phys. Commun.259, 107697 (2019).

    Not in our library

18. 18.

    Chaves, A. S., González-Romero, R. L., Meléndez, J. J. & Antonelli, A. Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: The case of p-type SnSe. Phys. Chem. Chem. Phys.23, 900–913 (2020).

    Not in our library10.1039/d0cp05022a

19. 19.

    Li X, et al. TransOpt. A code to solve electrical transport properties of semiconductors in constant electron– phonon coupling approximation. Comput. Mater. Sci. 2021;186:110074.

    Not in our library10.1016/j.commatsci.2020.110074

20. 20.

    Long D, Myers J. Ionized-impurity scattering mobility of electrons in silicon. Phys. Rev. 1959;115:1107.

    Not in our library10.1103/physrev.115.1107

21. 21.

    Madsen GK, Singh DJ. BoltzTraP. a code for calculating band-structure dependent quantities. Comput. Phys. Commun. 2006;175:67.

    Not in our library10.1016/j.cpc.2006.03.007

22. 22.

    Madsen GK, Carrete J, Verstraete MJ. BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients. Comput. Phys. Commun. 2018;231:140.

    Not in our library10.1016/j.cpc.2018.05.010

23. 23.

    Pizzi G, Volja D, Kozinsky B, Fornari M, Marzari N. BoltzWann: a code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis. Comput. Phys. Commun. 2014;185:422.

    Not in our library10.1016/j.cpc.2013.09.015

24. 24.

    Isaacs EB, Wolverton C. Inverse band structure design via materials database screening: application to square planar thermoelectrics. Chem. Mater. 2018;30:1540.

    Not in our library10.1021/acs.chemmater.7b04496

25. 25.

    Madsen GKH. Automated search for new thermoelectric materials: the case of LiZnSb. J. Am. Chem. Soc. 2006;128:12140.

    Not in our library10.1021/ja062526a

26. 26.

    Bhattacharya S, Madsen GKH. A novel p-type half-Heusler from high-throughput transport and defect calculations. J. Mater. Chem. C. 2016;4:11261.

    Not in our library10.1039/c6tc04259g

27. 27.

    Ricci F, et al. An ab initio electronic transport database for inorganic materials. Sci. Data. 2017;4:170085.

    Not in our library10.1038/sdata.2017.85

28. 28.

    Miyata M, et al. High-throughput screening of sulfide thermoelectric materials using electron transport calculations with OpenMX and BoltzTraP. J. Electron. Mater. 2018;47:3254.

    Not in our library10.1007/s11664-017-6020-9

29. 29.

    Xing G, et al. Electronic fitness function for screening semiconductors as thermoelectric materials. Phys. Rev. Mater. 2017;1:065405.

    Not in our library10.1103/physrevmaterials.1.065405

30. 30.

    Poncé S, Margine ER, Verdi C, Giustino F. EPW: electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions. Comput. Phys. Commun. 2016;209:116.

    Not in our library10.1016/j.cpc.2016.07.028

31. 31.

    Agapito LA, Bernardi M. Ab initio electron-phonon interactions using atomic orbital wave functions. Phys. Rev. B. 2018;97:235146.

    Not in our library10.1103/physrevb.97.235146

32. 32.

    Poncé S, Margine ER, Giustino F. Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors. Phys. Rev. B. 2018;97:121201.

    Not in our library10.1103/physrevb.97.121201

33. 33.

    Gonze X, et al. The abinit project: impact, environment and recent developments. Comput. Phys. Commun. 2020;248:107042.

    Not in our library10.1016/j.cpc.2019.107042

34. 34.

    Brunin, G. et al. Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles. Phys. Rev. B 102, 094308 (2020).

    Not in our library

35. 35.

    Zhou, J.-J. et al. Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics. Comput. Phys. Commun. 107970 (2021).

    Not in our library

36. 36.

    Ghosh K, Singisetti U. Ab Initio calculation of electron–phonon coupling in monoclinic β-Ga2O3 crystal. Appl. Phys. Lett. 2016;109:072102.

    Not in our library10.1063/1.4961308

37. 37.

    Poncé S, Schlipf M, Giustino F. Origin of low carrier mobilities in halide perovskites. ACS Energy Lett. 2019;4:456.

    Not in our library10.1021/acsenergylett.8b02346

38. 38.

    Li W, Poncé S, Giustino F. Dimensional crossover in the carrier mobility of two-dimensional semiconductors: the case of InSe. Nano Lett. 2019;19:1774.

    Not in our library10.1021/acs.nanolett.8b04799

39. 39.

    Samsonidze G, Kozinsky B. Accelerated screening of thermoelectric materials by first-principles computations of electron–phonon scattering. Adv. Energy Mater. 2018;8:1800246.

    Not in our library10.1002/aenm.201800246

40. 40.

    Poncé S, Li W, Reichardt S, Giustino F. First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials. Rep. Prog. Phys. 2020;83:036501.

    Not in our library10.1088/1361-6633/ab6a43

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