Hole mobility of strained GaN from first principles

Poncé, Samuel; Jena, Debdeep; Giustino, Feliciano

doi:10.1103/physrevb.100.085204

Cited by 97 publications

(67 citation statements)

References 143 publications

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“…1). Neglecting the quadrupole term in GaN may partially account for the large acoustic phonon scattering for holes found in recent calculations [29,30].…”

Section: -2mentioning

confidence: 83%

“…We compute the electron and hole mobilities in GaN including the quadrupole interaction, obtaining results in agreement with experiment. Our analysis highlights the large errors resulting from including only the Fröhlich term in GaN [29], which greatly overestimates the acoustic mode e-ph interactions [29,30]. Our companion paper [31] applies this framework to silicon and the PE material PbTiO 3 .…”

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confidence: 90%

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Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN

et al. 2020

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First-principles calculations of e-ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) e-ph interaction, a long-range scattering mechanism due to acoustic phonons in noncentrosymmetric polar materials, is not accurately described at present. Current calculations include short-range e-ph interactions (obtained by interpolation) and the dipolelike Frölich long-range coupling in polar materials, but lack important quadrupole effects for acoustic modes and PE materials. Here we derive and compute the long-range e-ph interaction due to dynamical quadrupoles, and apply this framework to investigate e-ph interactions and the carrier mobility in the PE material wurtzite GaN. We show that the quadrupole contribution is essential to obtain accurate e-ph matrix elements for acoustic modes and to compute PE scattering. Our work resolves the outstanding problem of correctly computing e-ph interactions for acoustic modes from first principles, and enables studies of e-ph coupling and charge transport in PE materials.

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“…1). Neglecting the quadrupole term in GaN may partially account for the large acoustic phonon scattering for holes found in recent calculations [29,30].…”

Section: -2mentioning

confidence: 83%

mentioning

confidence: 90%

Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN

et al. 2020

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“…With few exceptions [36][37][38] , such approaches have been applied to highly symmetric systems with limited numbers of atoms. [39][40][41][42][43][44] . Although the computational cost of mobility calculations can be reduced though energy-averaging of the matrix elements 45 , the initial DFPT calculation needed to obtain the matrix elements typically represents the majority of the computational expense.…”

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confidence: 99%

Efficient calculation of carrier scattering rates from first principles

et al. 2021

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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 CH3NH3PbI3 hybrid perovskite, and comparing the results against experimental measurements and more detailed scattering simulations. The Spearman rank coefficient of mobility against experiment (rs = 0.93) improves significantly on results obtained using a constant relaxation time approximation (rs = 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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“…It is worth comparing such behavior of the electron scattering with a related material, wurtzite GaN that possess similar electron effective mass ≈ 0.2-0.3 m e . In the nitride compound, the phonon bandstructure is composed of 12 modes clearly separated by a 20 meV gap [77]. This translates into a reduced scattering with two dominant scattering at around 2 meV and 92 meV [78] and explains why the electron mobility in wurzite GaN is four times larger than in β-Ga 2 O 3 despites similar effective masses.…”

Section: Carrier Mobilitymentioning

confidence: 99%

Structural, electronic, elastic, power, and transport properties ofβ−Ga2O3from first principles

Poncé

Giustino

2020

Phys. Rev. Research

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We investigate the structural, electronic, vibrational, power and transport properties of the β allotrope of Ga2O3 from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering, in agreement with experiment. We use the Boltzmann transport equation to compute the intrinsic electron and hole drift mobility and obtain a room temperature values of 258 cm 2 /Vs and 1.2 cm 2 /Vs, respectively as well as 6300 cm 2 /Vs and 13 cm 2 /Vs at 100 K. Through a spectral decomposition of the scattering contribution to the inverse mobility, we find that multiple longitudinal optical modes of Bu symmetry are responsible for the electron mobility of β-Ga2O3 but that many acoustic modes also contributes, making it essential to include all scattering processes in the calculations. Using the von Hippel low energy criterion we computed the breakdown field to be 5.8 MV/cm at room temperature yielding a Baliga's figure of merit of 1250 with respect to silicon, ideal for high-power electronics. This work presents a general framework to predictively investigate novel high-power electronic materials.

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Hole mobility of strained GaN from first principles

Cited by 97 publications

References 143 publications

Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN

Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN

Efficient calculation of carrier scattering rates from first principles

Structural, electronic, elastic, power, and transport properties ofβ−Ga2O3from first principles

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