ab initio Electronic Transport Model with Explicit Solution to the Linearized Boltzmann Transport Equation

Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE) either rely heavily on experimental data (i.e., semi-empirical), or utilize simplifying assumptions, such as the constant relaxation time approximation (BTE-cRTA). While these models offer valuable physical insights and accurate calculations of transport properties in some cases, they often lack sufficient accuracy -- particularly in capturing the correct trends with temperature and carrier concentration. We present here a general transport model for calculating low-field electrical drift mobility and Seebeck coefficient of n-type semiconductors, by explicitly considering all relevant physical phenomena (i.e. elastic and inelastic scattering mechanisms). We first rewrite expressions for the rates of elastic scattering mechanisms, in terms of ab initio properties, such as the band structure, density of states, and polar optical phonon frequency. We then solve the linear BTE to obtain the perturbation to the electron distribution -- resulting from the dominant scattering mechanisms -- and use this to calculate the overall mobility and Seebeck coefficient. Using our model, we accurately calculate electrical transport properties of the compound n-type semiconductors, GaAs and InN, over various ranges of temperature and carrier concentration. Our fully predictive model provides high accuracy when compared to experimental measurements on both GaAs and InN, and vastly outperforms both semi-empirical models and the BTE-cRTA. Therefore, we assert that this approach represents a first step towards a fully ab initio carrier transport model that is valid in all compound semiconductors

Few electron double quantum dot in an isotopically purified 28^{28}Si quantum well

We present a few electron double quantum dot (QD) device defined in an isotopically purified $^{28}$Si quantum well (QW). An electron mobility of $5.5 \cdot 10^4 cm^2(Vs)^{-1}$ is observed in the QW which is the highest mobility ever reported for a 2D electron system in $^{28}$Si. The residual concentration of $^{29}$Si nuclei in the $^{28}$Si QW is lower than $10^{3} ppm$, at the verge where the hyperfine interaction is theoretically no longer expected to dominantly limit the $T_{2}$ spin dephasing time. We also demonstrate a complete suppression of hysteretic gate behavior and charge noise using a negatively biased global top gate.Comment: 4 pages, 3 figure

Electrochemical CO reduction builds solvent water into oxygenate products

Numerous studies have examined the electrochemical reduction of CO (COR) to oxygenates (e.g., ethanol). None have considered the possibility that oxygen in the product might arise from water rather than from CO. To test this assumption, C^(16)O reduction was performed in H_2^(18)O electrolyte. Surprisingly, we found that 60–70% of the ethanol contained 18O, which must have originated from the solvent. We extended our previous all-solvent density functional theory metadynamics calculations to consider the possibility of incorporating water, and indeed, we found a new mechanism involving a Grotthuss chain of six water molecules in a concerted reaction with the *C–CH intermediate to form *CH–CH(^(18)OH), subsequently leading to (^(18)O)ethanol. This competes with the formation of ethylene that also arises from *C–CH. These unforeseen results suggest that all previous studies of COR under aqueous conditions must be reexamined

Aging and Fracture of Human Cortical Bone and Tooth Dentin

Mineralized tissues, such as bone and tooth dentin, serve as structural materials in the human body and, as such, have evolved to resist fracture. In assessing their quantitative fracture resistance or toughness, it is important to distinguish between intrinsic toughening mechanisms which function ahead of the crack tip, such as plasticity in metals, and extrinsic mechanisms which function primarily behind the tip, such as crack bridging in ceramics. Bone and dentin derive their resistance to fracture principally from extrinsic toughening mechanisms which have their origins in the hierarchical microstructure of these mineralized tissues. Experimentally, quantification of these toughening mechanisms requires a crack-growth resistance approach, which can be achieved by measuring the crack-driving force, e.g., the stress intensity, as a function of crack extension ("R-curve approach"). Here this methodology is used to study of the effect of aging on the fracture properties of human cortical bone and human dentin in order to discern the microstructural origins of toughness in these materials

Effect of Native Defects on Optical Properties of InxGa1-xN Alloys

The energy position of the optical absorption edge and the free carrier populations in InxGa1-xN ternary alloys can be controlled using high energy 4He+ irradiation. The blue shift of the absorption edge after irradiation in In-rich material (x > 0.34) is attributed to the band-filling effect (Burstein-Moss shift) due to the native donors introduced by the irradiation. In Ga-rich material, optical absorption measurements show that the irradiation-introduced native defects are inside the bandgap, where they are incorporated as acceptors. The observed irradiation-produced changes in the optical absorption edge and the carrier populations in InxGa1-xN are in excellent agreement with the predictions of the amphoteric defect model

Electrochemical CO reduction builds solvent water into oxygenate products

Numerous studies have examined the electrochemical reduction of CO (COR) to oxygenates (e.g., ethanol). None have considered the possibility that oxygen in the product might arise from water rather than from CO. To test this assumption, C^(16)O reduction was performed in H_2^(18)O electrolyte. Surprisingly, we found that 60–70% of the ethanol contained 18O, which must have originated from the solvent. We extended our previous all-solvent density functional theory metadynamics calculations to consider the possibility of incorporating water, and indeed, we found a new mechanism involving a Grotthuss chain of six water molecules in a concerted reaction with the *C–CH intermediate to form *CH–CH(^(18)OH), subsequently leading to (^(18)O)ethanol. This competes with the formation of ethylene that also arises from *C–CH. These unforeseen results suggest that all previous studies of COR under aqueous conditions must be reexamined

Fatigue threshold R-curves predict small crack fatigue behavior of bridging toughened materials

Small crack fatigue is a widely recognized problem in the fatigue of materials; however, there has been limited progress in developing methods for predicting small crack fatigue behavior. In this paper, small crack effects due to crack bridging are addressed. A fatigue threshold R-curve was measured for a 99.5% pure polycrystalline alumina using standard compact tension specimens and it was used to 1) determine the bridging stress profile for the material and 2) make fatigue endurance strength predictions for realistic semi-elliptical surface cracks. Furthermore, is has been shown that the fatigue threshold R-curve can equivalently be determined by measuring the bridging stress distribution, in this case using fluorescence spectroscopy, using only a long crack compact tension specimen without the need for difficult small crack experiments. It is expected that this method will be applicable to a wide range of bridging toughened materials, including composites, toughened ceramics, intermetallics, and multi-phase materials.Keywords: fracture, toughness, fatigue, crack bridgingKeywords: fracture, toughness, fatigue, crack bridgin

A nanoporous capacitive electrochemical ratchet for continuous ion separations

Directed ion transport in liquid electrolyte solutions underlies numerous phenomena in nature and industry including neuronal signaling, photosynthesis and respiration, electrodialysis for desalination, and recovery of critical materials. Here, we report the first demonstration of an ion pump that drives ions in aqueous electrolytes against a force using a capacitive ratchet mechanism. Our ratchet-based ion pumps utilize the non-linear capacitive nature of electric double layers for symmetry breaking which drives a net time-averaged ion flux in response to a time varying input signal. Since the devices are driven by a non-linear charging and discharging of double layers, they do not require redox reactions for continual operation. Ratchet-based ion pumps were fabricated by depositing thin gold layers on the two surfaces of anodized alumina wafers, forming nanoporous capacitor-like structures. Pumping occurs when a wafer is placed between two compartments of aqueous electrolyte and the electric potential across it is modulated. In response to various input signals, persistent ionic voltages and sustained currents were observed, consistent with net unidirectional ion transport, even though conduction through the membrane was non-rectifying. The generated ionic power was used in conjunction with an additional shunt pathway to demonstrate electrolyte demixing

Band offset determination of the GaAs/GaAsN interface using the DFT method

The GaAs/GaAsN interface band offset is calculated from first principles. The electrostatic potential at the core regions of the atoms is used to estimate the interface potential and align the band structures obtained from respective bulk calculations. First, it is shown that the present method performs well on the well-known conventional/conventional AlAs/GaAs (001) superlattice system. Then the method is applied to a more challenging nonconventional/conventional GaAsN/GaAs (001) system, and consequently type I band lineup and valence-band offset of about 35 meV is obtained for nitrogen concentration of about 3 %, in agreement with the recent experiments. We also investigate the effect of strain on the band lineup. For the GaAsN layer longitudinally strained to the GaAs lattice constant, the type II lineup with a nearly vanishing band offset is found, suggesting that the anisotropic strain along the interface is the principal cause for the often observed type I lineup