No Arabic abstract
The ab-initio theory of low-field electronic transport properties such as carrier mobility in semiconductors is well-established. However, an equivalent treatment of electronic fluctuations about a non-equilibrium steady state, which are readily probed experimentally, remains less explored. Here, we report a first-principles theory of electronic noise for warm electrons in semiconductors. In contrast with typical numerical methods used for electronic noise, no adjustable parameters are required in the present formalism, with the electronic band structure and scattering rates calculated from first-principles. We demonstrate the utility of our approach by applying it to GaAs and show that spectral features in AC transport properties and noise originate from the disparate time scales of momentum and energy relaxation, despite the dominance of optical phonon scattering. Our formalism enables a parameter-free approach to probe the microscopic transport processes that give rise to electronic noise in semiconductors.
Out-of-plane vibrations are considered as the dominant factor limiting the intrinsic carrier mobility of suspended two-dimensional materials at low carrier concentrations. Anharmonic coupling between in-plane and flexural phonon modes is usually excluded from the consideration. Here we present a theory for the electron-phonon scattering, in which the anharmonic coupling between acoustic phonons is systematically taken into account. Our theory is applied to the typical group V two-dimensional semiconductors: hexagonal phosphorus, arsenic, and antimony. We find that the role of the flexural modes is essentially suppressed by their coupling with in-plane modes. At dopings lower than 10$^{12}$ cm$^{-2}$ the mobility reduction does not exceed 30%, being almost independent of the concentration. Our findings suggest that compared to in-plane phonons, flexural phonons are considerably less important in the electronic transport of two-dimensional semiconductors, even at low carrier concentrations.
We investigated low-frequency current fluctuations, i.e. noise, in the quasi-two-dimensional (2D) van der Waals antiferromagnetic semiconductor FePS3 with the electronic bandgap of 1.5 eV. The electrical and noise characteristics of the p-type, highly resistive, thin films of FePS3 were measured at different temperatures. The noise spectral density was of the 1/f - type over most of the examined temperature range but revealed well-defined Lorentzian bulges, and increased strongly near the Neel temperature of 118 K (f is the frequency). Intriguingly, the noise spectral density attained its minimum at temperature T~200 K, which was attributed to an interplay of two opposite trends in noise scaling - one for semiconductors and another for materials with the phase transitions. The Lorentzian corner frequencies revealed unusual dependence on temperature and bias voltage, suggesting that their origin is different from the generation - recombination noise in conventional semiconductors. The obtained results are important for proposed applications of antiferromagnetic semiconductors in spintronic devices. They also attest to the power of the noise spectroscopy for monitoring various phase transitions.
We investigate by first-principles simulations the resonant electron-transfer lifetime from the excited state of an organic adsorbate to a semiconductor surface, namely isonicotinic acid on rutile TiO$_2$(110). The molecule-substrate interaction is described using density functional theory, while the effect of a truly semi-infinite substrate is taken into account by Greens function techniques. Excitonic effects due to the presence of core-excited atoms in the molecule are shown to be instrumental to understand the electron-transfer times measured using the so-called core-hole-clock technique. In particular, for the isonicotinic acid on TiO$_2$(110), we find that the charge injection from the LUMO is quenched since this state lies within the substrate band gap. We compute the resonant charge-transfer times from LUMO+1 and LUMO+2, and systematically investigate the dependence of the elastic lifetimes of these states on the alignment among adsorbate and substrate states.
We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that it is crucial to use a self-interaction free approach to properly describe the electronic ground state. The SIC-LSD calculations predict the proper electronic ground state configuration for Mn in GaAs, GaP, and GaN. Excellent quantitative agreement with experiment is found for magnetic moment and p-d exchange in (GaMn)As. These results allow us to validate commonly used models for magnetic semiconductors. Furthermore, we discuss the delicate problem of extracting binding energies of localized levels from density functional theory calculations. We propose three approaches to take into account final state effects to estimate the binding energies of the Mn-d levels in GaAs. We find good agreement between computed values and estimates from photoemisison experiments.
We have given a summary on our theoretical predictions of three kinds of topological semimetals (TSMs), namely, Dirac semimetal (DSM), Weyl semimetal (WSM) and Node-Line Semimetal (NLSM). TSMs are new states of quantum matters, which are different with topological insulators. They are characterized by the topological stability of Fermi surface, whether it encloses band crossing point, i.e., Dirac cone like energy node, or not. They are distinguished from each other by the degeneracy and momentum space distribution of the nodal points. To realize these intriguing topological quantum states is quite challenging and crucial to both fundamental science and future application. In 2012 and 2013, Na$_3$Bi and Cd$_3$As$_2$ were theoretically predicted to be DSM, respectively. Their experimental verifications in 2014 have ignited the hot and intensive studies on TSMs. The following theoretical prediction of nonmagnetic WSM in TaAs family stimulated a second wave and many experimental works have come out in this year. In 2014, a kind of three dimensional crystal of carbon has been proposed to be NLSM due to negligible spin-orbit coupling and coexistence of time-reversal and inversion symmetry. Though the final experimental confirmation of NLSM is still missing, there have been several theoretical proposals, including Cu$_3$PdN from us. In the final part, we have summarized the whole family of TSMs and their relationship.