Charge carrier scattering by defects in semiconductors

Lordi, Vincenzo; Erhart, Paul; Åberg, Daniel

doi:10.1103/physrevb.81.235204

Cited by 53 publications

(33 citation statements)

References 25 publications

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“…For comparison between dopant elements in the same column, a supercell can still be used in spite of the long-range Coulomb potential [67]. This is because the elements have same charge and therefore the incorrect treatment on the Coulomb interactions will not affect their comparison.…”

Section: Impurity Scatteringmentioning

confidence: 99%

“…The same perturbative approach has been applied to compare the effect of different substitutes on the electron scattering within the same column [67]. As we have mentioned in section 2, the supercell method will inevitably introduce spurious interactions due to the image atoms and background compensating charges, therefore questioning a direct evaluation of the perturbed potential.…”

Section: Effect Of Alloyingmentioning

confidence: 99%

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First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

Zhou

Liao

Chen

2016

Semicond. Sci. Technol.

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Transport properties of semiconductors are keys to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc.).Understanding of the transport details can lead to material designs with better performances. In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground state properties of materials (such as band structure and phonon dispersion) accurately. Accordingly, methods have been developed to calculate the transport properties based on an ab initio approach. In this review we focus on the thermal, electrical, and thermoelectric transport properties of semiconductors, which represent the basic transport characteristics of the two degrees of freedom in solids -electronic and lattice degrees of freedom.Starting from the coupled electron-phonon Boltzmann transport equations, we illustrate different scattering mechanisms that change the transport features and review the first-principles approaches that solve the transport equations. We then present the first-principles results on the thermal and electrical transport properties of semiconductors. The discussions are grouped based on different scattering mechanisms including phonon-phonon scattering, phonon scattering by equilibrium electrons, carrier scattering by equilibrium phonons, carrier scattering by polar optical phonons, scatterings due to impurities, alloying and doping, and phonon drag effect. We show how the first-principles methods allow one to investigate the transport properties with unprecedented details and also offer new insights to the electron and phonon transport. Current status of the simulation is mentioned when appropriate and some of the future directions are also discussed.

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Section: Impurity Scatteringmentioning

confidence: 99%

Section: Effect Of Alloyingmentioning

confidence: 99%

First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

Zhou

Liao

Chen

2016

Semicond. Sci. Technol.

View full text Add to dashboard Cite

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“…This approach yields phonon-limited transport properties, which are relevant in relatively pure crystalline materials at room temperature. Scattering with defects, either elastic [74] or inelastic [75], is important in many cases of practical relevance and has also been computed from first principles, though work in this area is still in its nascent stage.…”

Section: Electron and Phonon Transportmentioning

confidence: 99%

First-principles dynamics of electrons and phonons*

Bernardi

2016

Eur. Phys. J. B

110

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Abstract. First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational framework, focusing on perturbative treatments of scattering, dynamics and transport of coupled electrons and phonons. We discuss application of these first-principles calculations to electronics, lighting, spectroscopy and renewable energy.

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“…They may also be extended to the calculation of parameters related to the hyperfine interaction. These DFT calculations may also be coupled with calculations of the spin-dependent scattering [51,52] of the two-dimensional electron gas as well as quantum control calculations for the implementation of quantum logic operations [63][64][65][66][67].…”

Section: Discussionmentioning

confidence: 99%

“…The doping potential shows how the electronic environment surrounding the dopant differs from that of bulk silicon. These potentials also provide input for calculations of the cross sections of electron scattering at the dopants [51,52], which are largely determined by integrals of the doping density [51]. By calculating the scattering of conduction electrons confined in a two-dimensional layer located at a given distance from the (001) plane, a connection can be made with electrically detected magnetic resonance (EDMR) schemes [34,35,[53][54][55] used to measure the dopant spin state.…”

Section: A Doping Potentialmentioning

confidence: 99%

Large-scale atomistic density functional theory calculations of phosphorus-doped silicon quantum bits

2013

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We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London approach, we have used an explicit treatment for the phosphorus donor and examined the detailed electronic structure of the system as a function of the isotropic doping fraction, including lattice relaxation due to the presence of the impurity. Doping electron densities (ρ doped − ρ bulk ) and spin densities (ρ ↑ − ρ ↓ ) are examined in order to study the properties of the dopant electron as a function of the isotropic doping fraction. Doping potentials (V doped − V bulk ) are also calculated for use in calculations of the scattering cross-sections of the phosphorus dopants, which are important in the understanding of electrically detected magnetic resonance experiments. We find that the electron density around the dopant leads to non-spherical features in the doping potentials, such as trigonal lobes in the (001) plane at energy scales of +12 eV near the nucleus and of -700 meV extending away from the dopants. These features are generally neglected in effective mass theory and will affect the coupling between the donor electron and the phosphorus nucleus. Our density functional calculations reveal detail in the densities and potentials of the dopants which are not evident in calculations that do not include explicit treatment of the phosphorus donor atom and relaxation of the crystal lattice. These details can also be used to parameterize tight-binding models for simulation of large-scale devices.

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Charge carrier scattering by defects in semiconductors

Cited by 53 publications

References 25 publications

First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

First-principles dynamics of electrons and phonons*

Large-scale atomistic density functional theory calculations of phosphorus-doped silicon quantum bits

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