Resonant phonon scattering in semiconductors

Dongre, Bonny; Carrete, Jesús; Katre, Ankita; Mingo, Natalio

doi:10.1039/c8tc00820e

Cited by 21 publications

(18 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is important to note how the present case is very different from our previous work on SiC. 34,35 In the present work, we observe a significant contribution of both EPS and PDPS to κ of a highly-doped system; whereas in our previous work we observed that PDPS was sufficient on its own to correctly predict the κ of B-doped cubic SiC owing to the resonant phonon scattering that boron causes. 34,35 The resonant scattering was at least one to two orders of magnitude higher than that caused by other defects and resulted in a drastic reduction (approximately two orders of magnitude at room temperature) in the thermal conductivity even at relatively mod- est defect concentrations (≈ 10 20 cm −3 ).…”

Section: Resultscontrasting

confidence: 84%

Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si

et al. 2020

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Resultscontrasting

confidence: 84%

Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si

et al. 2020

Self Cite

View full text Add to dashboard Cite

show abstract

“…In fact, a marked peak in the imaginary part of the trace of the scattering T matrix has been shown to be a straightforward way to identify the resonance scattering. 5,11 A very sharp peak also appears in the BB-DX case at about 5.9 rad ps −1 , whereas the anomalously high scattering rates of β-CCB-DX are mainly found around 8 rad/ps, close to where the trans- verse acoustic band of GaAs enters the edge of the Brillouin zone. 33 As can be seen by comparing Figs.…”

Section: Resultsmentioning

confidence: 96%

“…In a previous study, we posited that two or more close energy minima in the energy landscape are a necessary condition for having resonant phonon scattering since they create very flat-bottomed energy valleys. 11 Thus, we calculate the barriers to transitions between different configurations using the NEB method. Fig.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Effect of local chemistry and structure on thermal transport in doped GaAs

Kundu

Otte

Carrete

et al. 2019

Phys. Rev. Materials

Self Cite

View full text Add to dashboard Cite

Using a first-principles approach, we analyze the impact of DX centers formed by S, Se, and Te dopant atoms on the thermal conductivity of GaAs. Our results are in good agreement with experiments and unveil the physics behind the drastically different effect of each kind of defect. We establish a causal chain linking the electronic structure of the dopants to the thermal conductivity of the bulk solid, a macroscopic transport coefficient. Specifically, the presence of lone pairs leads to the formation of structurally asymmetric DX centers that cause resonant scattering of incident phonons. The effect of such resonances is magnified when they affect the part of the spectrum most relevant for thermal transport. We show that these resonances are associated with localized vibrational modes in the perturbed phonon spectrum. Finally, we illustrate the connection between flat adjacent minima in the energy landscape and resonant phonon scattering through detailed analyses of the energy landscape of the defective structures. arXiv:1905.11056v1 [cond-mat.mtrl-sci] 27 May 2019 * ashis.kundu@tuwien.ac.at 1 S. M. Sze and K. K. Ng, Physics of semiconductor devices, John wiley & sons, 2006.

show abstract

“…The second-order FCs of systems with many atoms and/or low symmetry can be tedious to obtain by the direct approach. This applies in particular to the FCs of defect configurations, which are needed for example for computing the vibrational contribution to the free energy of defect formation 16 , analyzing the impact of defects on the thermal conductivity 18,38,39 or predicting the vibrational broadening of optical spectra 40,41 . In this section, we therefore analyze the extraction of second-order FCs for the vacancy in body-centered cubic (BCC) Ta as a prototypical case, using both the direct approach as implemented in PHONOPY 25 and the regression approach as implemented in HIPHIVE 15 .…”

Section: Second-order Fcs: Large Low-symmetry Systemsmentioning

confidence: 99%

Efficient construction of linear models in materials modeling and applications to force constant expansions

2020

View full text Add to dashboard Cite

Linear models, such as force constant (FC) and cluster expansions, play a key role in physics and materials science. While they can in principle be parametrized using regression and feature selection approaches, the convergence behavior of these techniques, in particular with respect to thermodynamic properties is not well understood. Here, we therefore analyze the efficacy and efficiency of several state-of-the-art regression and feature selection methods, in particular in the context of FC extraction and the prediction of different thermodynamic properties. Generic feature selection algorithms such as recursive feature elimination with ordinary least-squares (OLS), automatic relevance determination regression, and the adaptive least absolute shrinkage and selection operator can yield physically sound models for systems with a modest number of degrees of freedom. For large unit cells with low symmetry and/or high-order expansions they come, however, with a non-negligible computational cost that can be more than two orders of magnitude higher than that of OLS. In such cases, OLS with cutoff selection provides a viable route as demonstrated here for both second-order FCs in large low-symmetry unit cells and high-order FCs in low-symmetry systems. While regression techniques are thus very powerful, they require well-tuned protocols. Here, the present work establishes guidelines for the design of protocols that are readily usable, e.g., in high-throughput and materials discovery schemes. Since the underlying algorithms are not specific to FC construction, the general conclusions drawn here also have a bearing on the construction of other linear models in physics and materials science.

show abstract

Resonant phonon scattering in semiconductors

Cited by 21 publications

References 23 publications

Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si

Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si

Effect of local chemistry and structure on thermal transport in doped GaAs

Efficient construction of linear models in materials modeling and applications to force constant expansions

Contact Info

Product

Resources

About