When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited conductivities, and study 2D semiconductors doped by field effects. Using state-of-the-art density-functional perturbation theory and Boltzmann transport equation, we discuss 11 monolayers with outstanding transport properties. These materials are selected from a computational database of exfoliable materials providing monolayers that are dynamically stable and that do not have more than 6 atoms per unit cell. We first analyse electron-phonon scattering in two well-known systems: electron-doped InSe and hole-doped phosphorene. Both are single-valley systems with weak electron-phonon interactions, but they represent two distinct pathways to fast transport: a steep and deep isotropic valley for the former and strongly anisotropic electron-phonon physics for the latter. We identify similar features in the database and compute the conductivities of the relevant monolayers. This process yields several high-conductivity materials, some of them only very recently emerging in the literature (GaSe, Bi$_2$SeTe$_2$, Bi$_2$Se$_3$, Sb$_2$SeTe$_2$), others never discussed in this context (AlLiTe$_2$, BiClTe, ClGaTe, AuI). Comparing these 11 monolayers in detail, we discuss how the strength and angular dependency of the electron-phonon scattering drives key differences in the transport performance of materials despite similar valley structure. We also discuss the high conductivity of hole-doped WSe$_2$, and how this case study shows the limitations of a selection process that would be based on band properties alone.
This work re-defines the well-known C/V (capacitance-voltage) measurement technique, in the view of a new physics formula, discovered in 2006 by the same author.
Muon spin rotation with low-energy muons (LEμSR) is a powerful nuclear method where electrical and magnetic properties of surface-near regions and thin films can be studied on a length scale of $\approx$\SI{200}{\nano\meter}. In this work, we show the potential of utilizing low-energy muons for a depth-resolved characterization of oxide-semiconductor interfaces, i.e. for silicon (Si) and silicon carbide (4H-SiC). Silicon dioxide (SiO$_2$) grown by plasma-enhanced chemical vapor deposition (PECVD) and by thermal oxidation of the SiO$_2$-semiconductor interface are compared with respect to inter…
This article presents a theoretical model for the calculation of the current impulse from X-ray induced conductivity in wide-gap semiconductors that contain different types of traps and recombination centres. The absorption of one X-ray photon in a semiconductor with ohmic contacts was investigated. The influence of the main parameters of the traps and recombination centres on the shape and amplitude of the current impulse was determined.
We present thermal conductivity measurements performed in three short-period (GaAs)_9(AlAs)_5 superlattices. The samples were grown at different temperatures, leading to different small scale roughness and broadening of the interfaces. The cross-plane conductivity is measured with a differential 3w method, at room temperature. The order of magnitude of the overall thermal conductivity variation is consistent with existing theoretical models, although the actual variation is smaller than expected.
The factors that affect the thermal conductivity of semiconductors is a topic of great scientific interest, especially in relation to thermoelectrics. Key developments have been the concept of the phonon-glass-electron-crystal (PGEC) and the related idea of rattling to achieve this. We use first principles phonon and thermal conductivity calculations in order to explore the concept of rattling for stoichiometric ordered half-Heusler compounds. These compounds can be regarded as filled zinc blende materials, and the filling atom could be viewed as a rattler if it is weakly bound. We use two sim…
Organic semiconductors have attracted increasing interest as thermoelectric converters in recent years due to their intrinsically low thermal conductivity compared to inorganic materials. This boom has led to encouraging practical results, in which the thermal conductivity has predominantly been treated as an empirical number. However, in an optimized thermoelectric material, the electronic component can dominate the thermal conductivity in which case the figure of merit $ZT$ becomes a function of thermopower and Lorentz factor only. Hence design of effective organic thermoelectric materials r…
A fully predictive Kinetic Collective Model using first principles phonon spectra and relaxation times is presented. Thermal conductivity values obtained for Si, Ge, C (diamond) and GaAs in a wide range of sizes and temperatures have good agreement with experimental data without the use of any fitting parameter. This validation of the model open the door to discuss how the precise combination of kinetic and collective contributions to heat transport could provide a useful framework to interpret recent complex experiments displaying non-Fourier behavior.
In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering mechanisms that produce thermal resistance. In thermoelectric materials, this resistance due to anharmonicity should be maximised for optimal performance. We use a first-principles lattice-dynamics approach to explore the changes in lattice dynamics across an isostructural series where the average atomic mass is conserved: ZnS to CuGaS$_2$ to Cu$_2$ZnGeS$_4$. Our results demonstrate an enhancement of phonon interacti…
We present a multiscale modeling of the infrared optical properties of the rubrene crystal. The results are in very good agreement with the experimental data that point to nonmonotonic features in the optical conductivity spectrum and small optical effective masses. We find that, in the static-disorder approximation, the nonlocal electron-phonon interactions stemming from low-frequency lattice vibrations can decrease the optical effective masses and lead to lighter quasiparticles. On the other hand, the charge-transport and infrared optical properties of the rubrene crystal at room temperature…
The temperature and electrical field dependent conductivity of n-type CdSe nanocrystal thin films is investigated. In the low electrical field regime, the conductivity follows G ~ exp(-(T*/T)^0.5) in the temperature range 10K<T<120K. At high electrical field, the conductivity is strongly field dependent. At 4K, the conductance increases by eight orders of magnitude over one decade of bias. At very high field, conductivity is temperature-independent with G ~ exp(-(E*/E)^0.5). The complete behavior is very well described by variable range hopping with Coulomb gap.
Using Landau-Ginzburg-Devonshire theory we calculated numerically the static conductivity of both inclined and counter domain walls in the uniaxial ferroelectrics-semiconductors of n-type. We used the effective mass approximation for the electron and holes density of states, which is valid at arbitrary distance from the domain wall. Due to the electrons accumulation, the static conductivity drastically increases at the inclined head-to-head wall by 1 order of magnitude for small incline angles theta pi/40 by up 3 orders of magnitude for the counter domain wall (theta=pi/2). Two separate region…
Semiconducting half- and, to a lesser extent, full-Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of hitherto unknown stable semiconducting full-Heusler compounds with ten valence electrons ($X_2YZ$, $X$=Ca, Sr, and Ba; $Y$= Au and Hg; $Z$=Sn, Pb, As, Sb, and Bi) through high-throughput $ab-initio…
A new approach utilising the concept of ionic charge theory has been used to explain the inherent properties such as lattice thermal conductivity and bulk modulus of 3,5 and 2,6 semiconductors. The lattice thermal conductivity of these semiconductors exhibit a linear relationship when plotted on a log scale against the nearest neighbour distance but fall on two straight lines according to the product of the ionic charge of the compounds. On the basis of this result a simple relationship of lattice thermal conductivity with bulk modulus is proposed and used to estimate the bulk modulus of these…
The dynamical mean field method is used to calculate the frequency and temperature dependent conductivity of dilute magnetic semiconductors. Characteristic qualitative features are found distinguishing weak, intermediate, and strong carrier-spin coupling and allowing quantitative determination of important parameters defining the underlying ferromagnetic mechanism.
A combination of the memory function formalism and time-dependent density-functional theory is applied to transport in dilute magnetic semiconductors. The approach considers spin and charge disorder and electron-electron interaction on an equal footing. Within the weak disorder limit and using a simple parabolic approximation for the valence band we show that Coulomb and exchange scattering contributions to the resistivity in GaMnAs are of the same order of magnitude. The positional correlations of defects result in a significant increase of Coulomb scattering, while the suppression of localiz…
The standard theoretical understanding of the lattice thermal conductivity, $κ_{\ell}$, of semiconductor alloys assumes that mass disorder is the most important source of phonon scattering. In contrast, we show that the hitherto neglected contribution of force-constant (IFC) disorder is essential to accurately predict the $κ_{\ell}$ of those polar compounds characterized by a complex atomic-scale structure. We have developed an \emph{ab initio} method based on special quasirandom structures and Green's functions, and including the role of IFC disorder, and applied it in order to calculate the …
In this contribution we assess the performance of two different exchange-correlation functionals in the first-principle prediction of the lattice thermal conductivity of bulk semiconductors, namely the local density approximation (LDA) and the Perdew-Burke-Ernzerhof implementation of the generalized gradient approximation (GGA). Both functionals are shown to give results in good agreement with experimental measurements. Such a consistency between the two functionals may seem a bit surprising, as the LDA is known to overbind and the GGA to soften the interatomic bonds. Such features ought to gr…
We calculate the lattice thermal conductivity ($κ$) for cubic (zinc-blende) and hexagonal (wurtzite) phases for 8 semiconductors using $\textit{ab initio}$ calculations and solving the Phonon Boltzmann Transport Equation, explaining the different behavior of the ratio $κ_{\rm hex}/κ_{\rm cub}$ between the two phases. We show that this behavior depends on the relative importance of two antagonistic factors: anharmonicity, which we find to be always higher in the cubic phase; and the accessible phase space, which is higher for the less symmetric hexagonal phase. Based on that, we develop a metho…
The lattice thermal conductivity (κω) is a key property for many potential applications of compounds. Discovery of materials with very low or high κω remains an experimental challenge due to high costs and time-consuming synthesis procedures. High-throughput computational pre-screening is a valuable approach for significantly reducing the set of candidate compounds. In this article, we introduce efficient methods for reliably estimating the bulk κω for a large number of compounds. The algorithms are based on a combination of machine-learning algorithms, physical insights, and automatic ab-init…
Molecular self-assembly has been extensively used for surface modification of metals and oxides for a variety of applications, including molecular and organic electronics. One of the goals of this research is to learn how the electronic properties of these surfaces can be modified by self-assembled monolayers (SAM). Here, we demonstrate a new type of molecular self-assembly: the growth of organosilane SAMs at the surface of organic semiconductors, which results in a dramatic increase of the surface conductivity of organic materials. For organosilane molecules with a large dipole moment, SAM-in…
An ultralow lattice thermal conductivity of 0.14 W$\cdot$ m$^{-1} \cdot$ K$^{-1}$ along the $\vec b$ axis of As$_2$Se$_3$ single crystals was obtained at 300 K by first-principles calculations involving the density functional theory and the resolution of the Boltzmann transport equation. This ultralow lattice thermal conductivity arises from the combination of two mechanisms: 1) a cascade-like fall of the low-lying optical modes, which results in avoided crossings of these with the acoustic modes, low sound velocities and increased scattering rates of the acoustic phonons; and 2) the repulsion…
We study the low temperature thermal conductivity of single-layer transition metal dichalcogenides. In the low temperature regime where heat is carried primarily through transport of electrons, thermal conductivity is linked to electrical conductivity through the Wiedemann-Franz law. Using a \textit{k.p} Hamiltonian that describes the $ K $ and $ K^{'} $ valley edges, we compute the zero-frequency electric (Drude) conductivity using the Kubo formula to obtain a numerical estimate for the thermal conductivity. The impurity scattering determined transit time of electrons which enters the Drude e…
Recent studies reveal that four-phonon scattering is generally important in determining thermal conductivities of solids. However, these studies have been focused on materials where thermal conductivity $κ$ is dominated by acoustic phonons, and the impact of four phonon scattering, although significant, is still generally smaller than three-phonon scattering. In this work, taking AlSb as example, we demonstrated that four-phonon scattering is even more critical to three-phonon scattering as it diminishes optical phonon thermal transport, and therefore significantly reduces the thermal conducti…
The phonon thermal transport properties of eight ternary intermetallic semiconductors are investigated by accounting for higher-order four-phonon scattering, phonon renormalization, and multi-channel thermal transport. The commonly used lowest-order theory, which accounts only for three-phonon scattering and without phonon renormalization, fails drastically for considered materials and underpredicts the thermal conductivity by up to a factor of two. The thermal conductivity decreases for three compounds and increases for five compounds with the application of higher-order corrections owing to …
Energy band realignment at the interfaces between materials in heterostructures can give rise to unique electronic characteristics and non-trivial low-dimensional charge states. In a homojunction of monolayer and multilayer MoS$_2$, the thickness-dependent band structure implies the possibility of band realignment and a new interface charge state with properties distinct from the isolated layers. In this report, we probe the interface charge state using scanning photocurrent microscopy and gate-dependent transport with source-drain bias applied along the interface. Enhanced photoresponse obser…
The experimental investigation of the Casimir force between a large metallized sphere and semiconductor plate is performed using an atomic force microscope. Improved calibration and measurement procedures permitted reduction in the role of different uncertainties. Rigorous statistical procedures are applied for the analysis of random, systematic and total experimental errors at 95% confidence. The theoretical Casimir force is computed for semiconductor plates with different conductivity properties taking into account all theoretical uncertainties discussed in literature. The comparison between…
This article presents studies on low-field electrical conduction in the range 4-to-300 K for a ultrafast material: InGaAs:ErAs grown by molecular beam epitaxy. The unique properties include nano-scale ErAs crystallines in host semiconductor, a deep Fermi level, and picosecond ultrafast photocarrier recombination. As the temperature drops, the conduction mechanisms are in the sequence of thermal activation, nearest-neighbor hopping, variable-range hopping, and Anderson localization. In the low-temperature limit, finite-conductivity metallic behavior, not insulating, was observed. This unusual c…
The thermal conductivity of several diamond-like materials is calculated from a kinetic-collective model. From this approach, a thermal conductivity expression is obtained that includes a transition from a kinetic (free) to a collective (hydrodynamic) behavior of the phonon field. The expression contains only three parameters. Once fitted to natural occurring silicon, the same parameters for the other materials are directly calculated from theoretical relations. The results are in good agreement with experimental data.
The ternary nitride CaZn2N2, composed only of earth-abundant elements, is a novel semiconductor with a band gap of 1.8 eV. First-principles calculations predict that continuous Mg substitution at the Zn site will change the optical band gap in a wide range from ~3.3 eV to ~1.9 eV for Ca(Mg1-xZnx)2N2 (x = 0-1). In this study, we demonstrate that a solid-state reaction at ambient pressure and a high-pressure synthesis at 5 GPa produce x = 0 and 0.12, and x = 0.12-1 polycrystalline samples, respectively. It is experimentally confirmed that the optical band gap can be continuously tuned from ~3.2 …
We present a numerical model study of the zero-temperature infrared optical properties of (III,Mn)V diluted magnetic semiconductors. Our calculations demonstrate the importance of treating disorder and interaction effects simultaneously in modelling these materials. We find that the conductivity has no clear Drude peak, that it has a broadened inter-band peak near 220 meV, and that oscillator weight is shifted to higher frequencies by stronger disorder. These results are in good qualitative agreement with recent thin film absorption measurements. We use our numerical findings to discuss the us…
By density functional theory calculations, we predict a stable two-dimensional (2D) ferromagnetic semiconductor Cr$_2$Ge$_2$Se$_6$, where the Curie temperature $T$$_c$ can be dramatically enhanced beyond room temperature by applying a few percent strain. In addition, the anomalous Hall conductivity in 2D Cr$_2$Ge$_2$Se$_6$ and Cr$_2$Ge$_2$Te$_6$ is predicted to be comparable to that in ferromagnetic metals of Fe and Ni, and is an order of magnitude larger than that in diluted magnetic semiconductor Ga(Mn,As). Based on superexchange interactions, the enhanced $T$$_c$ in 2D Cr$_2$Ge$_2$Se$_6$ by…
The contribution of bulk and surface to the electrical resistance along crystallographic \textit{b}- and \textit{c}-axes as a function of crystal thickness gives evidence for a temperature independent surface states in an antiferromagnetic narrow-gap semiconductor CrSb$_{2}$. ARPES shows a clear electron-like pocket at $Γ$-$Z$ direction which is absent in the bulk band structure. First-principles calculations also confirm the existence of metallic surface states inside the bulk gap. Whereas combined experimental probes point to enhanced surface conduction similar to topological insulators, sur…
Relativistic band theoretical calculations reveal that intrinsic spin Hall conductivity in hole-doped archetypical semiconductors Ge, GaAs and AlAs is large $[\sim 100 (\hbar/e)(Ωcm)^{-1}]$, showing the possibility of spin Hall effect beyond the four band Luttinger Hamiltonian. The calculated orbital-angular-momentum (orbital) Hall conductivity is one order of magnitude smaller, indicating no cancellation between the spin and orbital Hall effects in bulk semiconductors. Furthermore, it is found that the spin Hall effect can be strongly manipulated by strains, and that the $ac$ spin Hall conduc…
Controlling the thermal conductivity of semiconductors is of practical interest in optimizing the performance of thermoelectric and phononic devices. The insertion of inclusions of nanometer size in a semiconductor is an effective means of achieving such control; it has been proposed that the thermal conductivity of silicon could be reduced to 1 W/m/K using this approach and that a minimum in the heat conductivity would be reached for some optimal size of the inclusions. Yet the practical verification of this design rule has been limited. In this work, we address this question by studying the …
Highly oriented polymer films can show considerable anisotropy in the thermoelectric properties leading to power factors beyond those predicted by the widely obeyed power law linking the thermopower $S$ and the electrical conductivity $σ$ as $S\proptoσ^{-1/4}$. This has led to encouraging practical results with respect to the electrical conductivity, notwithstanding that the conditions necessary to enhance $σ$ and $S$ simultaneously are less clear. Here, kinetic Monte Carlo simulations are used to study the impact of structural anisotropy on the thermoelectric properties of disordered organic …
Silicon carbide (SiC) is a wide bandgap (WBG) semiconductor with promising applications in high-power and high-frequency electronics. Among its many useful properties, the high thermal conductivity is crucial. In this letter, the anisotropic thermal conductivity of three SiC samples: n-type 4H-SiC (N-doped 1x10^19 cm-3), unintentionally doped (UID) semi-insulating (SI) 4H-SiC, and SI 6H-SiC (V-doped 1x10^17 cm-3), is measured using femtosecond laser based time-domain thermoreflectance (TDTR) over a temperature range from 250 K to 450 K. We simultaneously measure the thermal conductivity parall…
Electron-phonon interaction has been well known to create major resistance to electron transport in metals and semiconductors, whereas less studies were directed to its effect on the phonon transport, especially in semiconductors. We calculate the phonon lifetimes due to scattering with electrons (or holes), combine them with the intrinsic lifetimes due to the anharmonic phonon-phonon interaction, all from first-principles, and evaluate the effect of the electron-phonon interaction on the lattice thermal conductivity of silicon. Unexpectedly, we find a significant reduction of the lattice ther…
Ordinary doping by electrons (holes) generally means that the Fermi level shifts towards the conduction band (valence band) and that the conductivity of free carriers increases. Recently, however, some peculiar doping characteristics were sporadically recorded in different materials without noting the mechanism: electron doping was observed to cause a portion of the lowest unoccupied band to merge into the valance band, leading to a decrease in conductivity. This behavior we dub as 'anti-doping' was seen in rare-earth nickel oxides SmNiO3, cobalt oxides SrCoO2.5, Li-ion battery materials and e…
We performed optical-pump terahertz-probe measurements of a Mott insulator YTiO$_{3}$ and a band semiconductor Si using a laser diode (1.47 eV) and a femtosecond pulse laser (1.55 eV). Both samples possess long energy-relaxation times (1.5 ms for YTiO$_{3}$ and 15 $μ$s for Si); therefore, it is possible to extract terahertz complex conductivities of photoinduced carriers under equilibrium. We observed highly contrasting behavior - Drude conductivity in Si and localized conductivity possibly obeying the Jonscher law in YTiO$_{3}$. The carrier number at the highest carrier-concentration layer in…
The metal-semiconductor (M-S) junction based devices are commonly used in all sorts of electronic devices. Their electrical properties are defined by the metallic phase properties with a respect to the semiconductor used. Here we make an in-depth survey on the origin of the M-S junction at the atomic scale by studying the properties of the AuIn2 nanoelectrodes formed on the InP(001) surface by the in situ electrical measurements in combination with a detailed investigation of atomically resolved structure supported by the first-principle calculations of its local electrical properties. We have…
Metal-organic frameworks (MOFs) symbolize the particular class of hybrid crystalline, nano-porous materials made of either discrete metal ions or clusters with organic linkers. Past studies on MOFs-based materials largely focused on porosity, chemical and structural diversity, gas sorption, sensing, drug delivery, catalysis, and separation applications. However, initial efforts either neglected or have not gained much attention to refine the electrical conductivity of MOFs materials. MOFs reported earlier with poor electrical conductivity impeded to employ in electronics, optoelectronics, and …
The paper discusses the fundamental behavior of the dynamical lattice thermal conductivity k(W) of bulk cubic semiconductor crystals. The calculation approach is based on solving Boltzmann-Peierls Phonon Transport Equation in the frequency domain after excitation by a dynamical temperature gradient, within the framework of the single relaxation time approximation and using modified Debye-Callaway model. Our model allows us to obtain a compact expression for k(W) that captures the leading behavior of the dynamical thermal conduction by phonons. This expression fulfills the causality requirement…
Zero dimensional graphene quantum dots (GQDs) exhibit interesting physical and chemical properties due to the edge effect and quantum confinement. As the number of carbon atoms in edge is more than on basal plane, GQDs are more reactive. Room temperature XRD pattern confirms the formation of the GQDs. UV-Visible spectra confirm that GQDs show optical absorption in the visible region. The emission peaks in the photoluminescence spectra are red shifted with the increase of excitation wavelength. Dynamic light scattering (DLS) analysis shows that the average size of the particles is found to be 6…
Theory of the remote Coulomb impurity scattering in single--wall carbon nanotubes is developed within one--electron approximation. Boltzmann equation is solved within drift--diffusion model to obtain the tube conductivity. The conductivity depends on the type of the nanotube bandstructure (metal or semiconductor) and on the electron Fermi level. We found exponential dependence of the conductivity on the Fermi energy due to the Coulomb scattering rate has a strong dependence on the momentum transfer. We calculate intra-- and inter--subband scattering rates and present general expressions for th…
In this work, we investigate the thermal and electrical properties of oxygen-functionalized M2CO2 (M = Ti, Zr, Hf) MXenes using first-principles calculations. Hf2CO2 is found to exhibit a thermal conductivity better than MoS2 and phosphorene. The room temperature thermal conductivity along the armchair direction is determined to be 86.25-131.2 Wm-1K-1 with a flake length of 5-100 um, and the corresponding value in the zigzag direction is approximately 42% of that in the armchair direction. Other important thermal properties of M2CO2 are also considered, including their specific heat and therma…
Covalent amorphous semiconductors, such as amorphous silicon (a-Si) and germanium (a-Ge), are commonly believed to have localized electronic states at the top of the valence band and the bottom of the conduction band. Electrical conductivity is thought to be by the hopping mechanism through localized states. The carrier mobility of these materials is usually very low, in the order of ~10^-3 - 10^-2 cm^2/(Vs) at room temperature. In this study, we present the Hall effect characterization of a-Ge prepared by self-ion implantation of Ge ions. The a-Ge prepared by this method is highly homogenous …
The lattice thermal conductivity ($κ$) of newly synthesized two-dimensional (2D) MoSi$_2$N$_4$ family and its associated abnormality is anatomized by $ab$ $initio$ phonon Boltzmann transport calculations. $κ$ of MoSi$_2$N$_4$ and WSi$_2$N$_4$ is found over 400 Wm$^{-1}$K$^{-1}$ at 300 K. $κ$ of MoSi$_2$Z$_4$ (Z=N,P,As) obeys Slack's rule of thumb, decreasing by one order of magnitude from Z=N to Z=As with 46 Wm$^{-1}$K$^{-1}$. However, in MSi$_2$N$_4$ (M=Mo,Cr,W,Ti,Zr,Hf), the variation of $κ$ with respect to M is anomalous, i.e. deviating from Slack's classic rule. For M in the same group, $κ…
Two-dimensional materials have attracted lots of research interests due to the fantastic properties that are unique to the bulk counterparts. In this paper, from the state-of-the-art first-principles, we predicted the stable structure of monolayer counterpart of the γ-CuI (Cuprous Iodide), which is a p-type wide bandgap semiconductor. The monolayer CuI presents multifunctional superiority in terms of electronic, optical, and thermal transport properties. Specifically, the ultralow thermal conductivity of 0.116 Wm-1K-1 is predicted for monolayer CuI, which is much lower than γ-CuI (0.997 Wm-1K-…
Quantum geometry in low-energy linear and nonlinear optical responses of magnetic Rashba semiconductor (Ge,Mn)Te
University of Tokyo（东京大学）；RIKEN Center for Emergent Matter Science (CEMS)（理化学研究所 涌现物质科学中心）；Department of Advanced Materials Science, University of Tokyo（东京大学 先进材料科学系）；Institute for Materials Research, Tohoku University（东北大学 材料科学研究所）；Tokyo College, University of Tokyo（东京大学 东京学院）；RIKEN Baton Zone Program (BZP)（理化学研究所 Baton Zone 项目）
Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab-initio thermal conductivity calculations we reveal that Ni/vacancy antisites, and not the previously claimed Sn/Zr antisites, are the dominant defects affecting thermal transport in half-Heusler compound ZrNiSn. Our calculations correctly predict the thermal conductivity dependence with temperature and concentration, in quantitative agreement with published experimental results. Furthermore, we find a characteristic proportionality between phonon-antisite scattering rates and the…
Organic semiconductors have generated considerable interest for their potential for creating inexpensive and flexible devices easily processed on a large scale [1-11]. However technological applications are currently limited by the low mobility of the charge carriers associated with the disorder in these materials [5-8]. Much effort over the past decades has therefore been focused on optimizing the organisation of the material or the devices to improve carrier mobility. Here we take a radically different path to solving this problem, namely by injecting carriers into states that are hybridized…
