The role of nonequilibrium LO phonons, Pauli exclusion, and intervalley pathways on the relaxation of hot carriers in InGaAs/InGaAsP multi-quantum-wells.

Under continuous-wave laser excitation in a lattice-matched In0.53Ga0.47As/In0.8Ga0.2As0.44P0.56 multi-quantum-well (MQW) structure, the carrier temperature extracted from photoluminescence rises faster for 405 nm compared with 980 nm excitation, as the injected carrier density increases. Ensemble Monte Carlo simulation of the carrier dynamics in the MQW system shows that this carrier temperature rise is dominated by nonequilibrium LO phonon effects, with the Pauli exclusion having a significant effect at high carrier densities. Further, we find a significant fraction of carriers reside in the satellite L-valleys for 405 nm excitation due to strong intervalley transfer, leading to a cooler steady-state electron temperature in the central valley compared with the case when intervalley transfer is excluded from the model. Good agreement between experiment and simulation has been shown, and detailed analysis has been presented. This study expands our knowledge of the dynamics of the hot carrier population in semiconductors, which can be applied to further limit energy loss in solar cells.

Effects of Boron Doping on the Bulk and Surface Acoustic Phonons in Single-Crystal Diamond.

We report the results of the investigation of bulk and surface acoustic phonons in the undoped and boron-doped single-crystal diamond films using the Brillouin-Mandelstam light scattering spectroscopy. The evolution of the optical phonons in the same set of samples was monitored with Raman spectroscopy. It was found that the frequency and the group velocity of acoustic phonons decrease nonmonotonically with the increasing boron doping concentration, revealing pronounced phonon softening. The change in the velocity of the shear-horizontal and the high-frequency pseudo-longitudinal acoustic phonons in the degenerately doped diamond, as compared to that in the undoped diamond, was as large as ∼15% and ∼12%, respectively. As a result of boron doping, the velocity of the bulk longitudinal and transverse acoustic phonons decreased correspondingly. The frequency of the optical phonons was unaffected at low boron concentration but experienced a strong decrease at the high doping level. The density-functional-theory calculations of the phonon band structure for the pristine and highly doped samples confirm the phonon softening as a result of boron doping in diamond. The obtained results have important implications for thermal transport in heavily doped diamond, which is a promising material for ultra-wide-band-gap electronics.

From Femtoseconds to Gigaseconds: The SolDeg Platform for the Performance Degradation Analysis of Silicon Heterojunction Solar Cells.

Heterojunction Si solar cells exhibit notable performance degradation. We modeled this degradation by electronic defects getting generated by thermal activation across energy barriers over time. To analyze the physics of this degradation, we developed the SolDeg platform to simulate the dynamics of electronic defect generation. First, femtosecond molecular dynamics simulations were performed to create a-Si/c-Si stacks, using the machine learning-based Gaussian approximation potential. Second, we created shocked clusters by a cluster blaster method. Third, the shocked clusters were analyzed to identify which of them supported electronic defects. Fourth, the distribution of energy barriers that control the generation of these electronic defects was determined. Fifth, an accelerated Monte Carlo method was developed to simulate the thermally activated time-dependent defect generation across the barriers. Our main conclusions are as follows. (1) The degradation of a-Si/c-Si heterojunction solar cells via defect generation is controlled by a broad distribution of energy barriers. (2) We developed the SolDeg platform to track the microscopic dynamics of defect generation across this wide barrier distribution and determined the time-dependent defect density N(t) from femtoseconds to gigaseconds, over 24 orders of magnitude in time. (3) We have shown that a stretched exponential analytical form can successfully describe the defect generation N(t) over at least 10 orders of magnitude in time. (4) We found that in relative terms, Voc degrades at a rate of 0.2%/year over the first year, slowing with advancing time. (5) We developed the time correspondence curve to calibrate and validate the accelerated testing of solar cells. We found a compellingly simple scaling relationship between accelerated and normal times tnormal ∝ taccelT(accel)/T(normal). (6) We also carried out experimental studies of defect generation in a-Si:H/c-Si stacks. We found a relatively high degradation rate at early times that slowed considerably at longer time scales.

Electronic structure and localized states in amorphous Si and hydrogenated amorphous Si.

Hydrogen incorporation in the fabrication of amorphous Si (a-Si) plays an important role in improving its electronic and optical properties. An important question is how H interacts with the a-Si atomic network, and consequently affects the electronic properties of a-Si. The common assumption is that the role of H is to passivate the dangling bonds (DBs) of the a-Si structure, which subsequently leads to a reduction in the density of midgap sates and localized states within the mobility gap. In the present work, we first employ a combined molecular dynamic (MD) and density functional theory (DFT) method to create stable configurations of a-Si:H, and then analyze the atomic and electronic structure to investigate which structural defects interact with H, and how the electronic structure changes with H addition. We show that in contrast with the simple dangling bond picture, atoms bonded by highly strained bonds (SBs) are significantly affected by the addition of H, in terms of the lowest energy configuration, with similar if not greater importance to that of dangling bonds in passivating a-Si. We find that H atoms decrease the density of mid-gap states of a-Si by bonding to the Si atoms with SBs. Our results also indicate that Si atoms with SBs creates highly localized orbitals in the mobility gap of a-Si and a-Si:H, and the bonding of H atoms to them can significantly decrease the degree of orbital localization. The results demonstrate the beneficial effects of hydrogenation of a-Si in terms of reducing the overall strain energy of the a-Si network, with commensurate reduction of mid-gap states and orbital localization.

Relativistic quantum scars.

The concentrations of wave functions about classical periodic orbits, or quantum scars, are a fundamental phenomenon in physics. An open question is whether scarring can occur in relativistic quantum systems. To address this question, we investigate confinements made of graphene whose classical dynamics are chaotic and find unequivocal evidence of relativistic quantum scars. The scarred states can lead to strong conductance fluctuations in the corresponding open quantum dots via the mechanism of resonant transmission.

Rigid ion model of high field transport in GaN.

Here we report on high field transport in GaN based on the rigid ion model of the electron-phonon interaction within the cellular Monte Carlo (CMC) approach. Using the rigid pseudo-ion method for the cubic zinc-blende and hexagonal wurtzite structures, the anisotropic deformation potentials are derived from the electronic structure, the atomic pseudopotential and the full phonon dispersion and eigenvectors for both acoustic and optical modes. Several different electronic structure and lattice dynamics models are compared, as well as different models for the interpolation of the atomic pseudopotentials required in the rigid pseudo-ion method. Piezoelectric as well as anisotropic polar optical phonon scattering is accounted for as well. In terms of high field transport, the peak velocity is primarily determined by deformation potential scattering described through the rigid pseudo-ion model. The calculated velocity is compared with experimental data from pulsed I-V measurements. Good agreement is found using the rigid ion model to the measured velocity-field characteristics with the inclusion of dislocation and ionized impurity scattering. The crystal orientation of the electric field is investigated, where very little difference is observed in the velocity-field characteristics. We simulate the effects of nonequilibrium hot phonons on the energy relaxation as well, using a detailed balance between emission and absorption during the simulation, and an anharmonic decay of LO phonons to acoustic phonons, as reported previously. Nonequilibrium phonons are shown to result in a significant degradation of the velocity-field characteristics for high carrier densities, such as those encountered at the AlGaN/GaN interface due to polarization effects.

Transmission and scarring in graphene quantum dots.

We study electronic transport in quantum-dot structures made of graphene. Focusing on the rectangular dot geometry and utilizing the non-equilibrium Green's function to calculate the transmission in the tight-binding framework, we find significant fluctuations in the transmission as a function of the electron energy. The fluctuations are correlated with the formation of quantum scarring states, or pointer states in the dot. Both enhancement and suppression of transmission have been observed. As the size of the quantum dot is increased, more scarring states can be formed, leading to stronger transmission or conductance fluctuations.