On the isotope effect in thermal conductivity of silicon

Inyushkin, A. V.; Талденков, А. Н.; Gibin, A. M.; Гусев, А. В.; Pohl, H.‐J.

doi:10.1002/pssc.200405341

Cited by 112 publications

(107 citation statements)

References 12 publications

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“…11,12 A key initial test of the predictive capability of this approach is how the calculated ͑i͒ 's compare to the corresponding measured lattice thermal conductivity in commonly studied materials such as silicon and germanium. We find that our calculated ͑i͒ 's show excellent agreement with the experimentally determined ͑i͒ for isotopically enriched Si 13 and Ge. 14 We begin by considering a perfect bulk crystal free of defects or impurities and take silicon or germanium atoms to reside on a diamond lattice.…”

supporting

confidence: 78%

“…In fact, to the contrary, they provide a dominant scattering channel for the heat-carrying acoustic phonons which, if removed would precipitate a dramatic increase in the thermal conductivity. 9,10 The calculated intrinsic lattice thermal conductivities for silicon and germanium between 100 and 300 K are compared with measured values 13,14 in Fig. 1.…”

Section: ͑4͒mentioning

confidence: 99%

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Intrinsic lattice thermal conductivity of semiconductors from first principles

Broido

Malorny

Birner

et al. 2007

Applied Physics Letters

862

733

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We present an ab initio theoretical approach to accurately describe phonon thermal transport in semiconductors and insulators free of adjustable parameters. This technique combines a Boltzmann formalism with density functional calculations of harmonic and anharmonic interatomic force constants. Without any fitting parameters, we obtain excellent agreement ͑Ͻ5% difference at room temperature͒ between the calculated and measured intrinsic lattice thermal conductivities of silicon and germanium. As such, this method may provide predictive theoretical guidance to experimental thermal transport studies of bulk and nanomaterials as well as facilitating the design of new materials.

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supporting

confidence: 78%

Section: ͑4͒mentioning

confidence: 99%

Intrinsic lattice thermal conductivity of semiconductors from first principles

Broido

Malorny

Birner

et al. 2007

Applied Physics Letters

862

733

View full text Add to dashboard Cite

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“…Solid curves are calculated κ L for isotopically pure Si, κ pure , and dashed curves are calculated κ L with naturally occurring Si isotope concentrations, κ natural . Circles [42] are experimental κ L for isotopically enriched Si and triangles [42] and squares [43][44] We test the effects of the nearest neighbor cut-off radius on κ L for GaAs in Figure 3. Since…”

Section: Test Cases (Si Ge and Gaas)mentioning

confidence: 99%

“…Figure 1 Calculated κ L vs. temperature for Si with experimental data for isotopically enriched Si (circles [42]) and for naturally occurring Si concentrations (triangles [42] and squares [43][44]). …”

Section: Figure Captionsmentioning

confidence: 99%

Ab initiothermal transport in compound semiconductors

2013

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We use a recently developed ab initio approach to calculate the lattice thermal conductivities of compound semiconductors. An exact numerical solution of the phonon Boltzmann transport equation is implemented, which uses harmonic and anharmonic interatomic force constants determined from density functional theory as inputs. We discuss the method for calculating the anharmonic interatomic force constants in some detail, and we describe their role in providing accurate thermal conductivities in a range of systems. This first-principles approach obtains good agreement with experimental results for well-characterized systems (Si, Ge, and GaAs).We determine the intrinsic upper bound to the thermal conductivities of cubic aluminum-V, gallium-V, and indium-V compounds as limited by anharmonic phonon scattering. The effects of phonon-isotope scattering on the thermal conductivities are examined in these materials and compared to available experimental data. We also obtain the lattice thermal conductivities of other technologically important materials, AlN and SiC. For most materials, good agreement with the experimental lattice thermal conductivities for naturally occurring isotopic compositions is found. We show that the overall frequency scale of the acoustic phonons and the size of the gap between acoustic and optic phonons play important roles in determining the lattice thermal 2 conductivity of each system. The first-principles approach used here can provide quantitative predictions of thermal transport in a wide range of systems. 63.20.kg,

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“…1 [24], and high quality diamond [2], Si [25], and Ge [26] with naturally occurring isotope concentrations are given in parentheses in the nat column. 2013 increasing M av following the expected behavior.…”

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confidence: 99%

Keeping it Cool

Uher¹

2013

Physics

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We have calculated the thermal conductivities ( ) of cubic III-V boron compounds using a predictive first principles approach. Boron arsenide is found to have a remarkable room temperature over 2000 W m À1 K À1 ; this is comparable to those in diamond and graphite, which are the highest bulk values known. We trace this behavior in boron arsenide to an interplay of certain basic vibrational properties that lie outside of the conventional guidelines in searching for high materials, and to relatively weak phononisotope scattering. We also find that cubic boron nitride and boron antimonide will have high with isotopic purification. This work provides new insight into the nature of thermal transport at a quantitative level and predicts a new ultrahigh material of potential interest for passive cooling applications. DOI: 10.1103/PhysRevLett.111.025901 PACS numbers: 66.70.Àf, 63.20.kg, 71.15.Àm As microelectronic devices become smaller, faster, and more powerful, thermal management is becoming a critical challenge in, e.g., microprocessors, LEDs, and high power RF devices. As a result, the ability to identify and understand materials with high thermal conductivities ( ) is becoming increasingly important [1]. Carbon based materials, including diamond and graphite, have long been recognized as having the highest of any bulk material with room temperature (RT) values around 2000 W m À1 K À1 [2,3]. Other high materials, such as copper, are not even close, having four to five times smaller values [4]. However, diamond is scarce and its synthetic fabrication suffers from slow growth rates, high cost, and low quality [5]. Thus it is of current interest to identify new materials with ultrahigh thermal conductivities.Commonly accepted criteria [4] to guide the search for high nonmetallic crystals include (i) simple crystal structure, (ii) low average atomic mass, M av , (iii) strong interatomic bonding, and (iv) low anharmonicity. Items (ii) and (iii) imply a large Debye temperature, D , and give the frequently used rule of thumb that decreases with increasing M av and with decreasing D . However, little progress has been made over the years in identifying new high materials.Until recently fully microscopic, parameter-free computational materials techniques for electronic properties have been more advanced than are those for thermal transport. In the last few years quantitative ab initio techniques have been developed for thermal transport [6-12], and we have made contributions to this development [6,7,12]. These techniques open the way to a fuller understanding of the key physical features in thermal transport and to the ability to predict accurately the of new materials. Here, we present quantitative, first principles calculations of for the class of boron based cubic III-V compounds, boron nitride (BN), boron phosphide (BP), boron arsenide (BAs), and boron antimonide (BSb), referred to collectively as BX compounds. We find that BAs has an exceptionally high RT above 2000 W m À1 K À1 , which is comparable to that of the ...

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On the isotope effect in thermal conductivity of silicon

Cited by 112 publications

References 12 publications

Intrinsic lattice thermal conductivity of semiconductors from first principles

Intrinsic lattice thermal conductivity of semiconductors from first principles

Ab initiothermal transport in compound semiconductors

Keeping it Cool

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