Ab initio calculations of conduction band effective mass parameters of thermoelectric
Ontology highlight
ABSTRACT:
SUBMITTER: Guerra J
PROVIDER: S-EPMC7529947 | biostudies-literature | 2020 Jan
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:High-k dielectrics, materials having a large band gap (Eg) and high dielectric constant (k) simultaneously, constitute critical components in microelectronic devices. Because of the inverse relationship between Eg and k, materials with large values in both properties are rare. Therefore, massive databases on Eg and k will be useful in identifying optimal high-k materials. While experimental and theoretical data on Eg and k of oxides are accumulating, corresponding information is scarce for non-oxide dielectrics with anions such as C, N, F, P, S, and Cl. To identify promising high-k dielectrics among these material groups, we screen 869 compounds of binary carbides, nitrides, sulfides, phosphides, chlorides, and fluorides, through automated ab initio calculations. Among these compounds, fluorides exhibit an Eg-k relation that is comparable to that of oxides. By further screening over ternary fluorides, we identify fluorides such as BiF3, LaF3, and BaBeF4 that could serve as useful high-k dielectrics.
| S-EPMC6172237 | biostudies-literature
Project description:The state-of-the-art Density Functional Theory (DFT) is utilized to investigate the structural, electronic, vibrational, thermal and thermoelectric properties of gallium pnictides GaX (X = P, As, Sb) in cubic zincblende (ZB) and hexagonal wurtzite (WZ) phases. The lattice parameters, bulk modulus, energy band nature and bandgap values, phonon, thermal and thermoelectric properties are revisited for ZB phase while for WZ phase they are predictive. Our results agree reasonably well with the experimental and theoretical data wherever they are available. The phonon dispersion curves are computed to validate the dynamic stability of these two polytypes and for further investigating the thermal and thermoelectric properties. Our computed thermoelectric figure of merit ZT gives consistent results with highest observed magnitude of 0.72 and 0.56 for GaSb compound in ZB and WZ phases respectively. The first time calculated temperature variation of lattice thermal conductivity for WZ phase shows lower value than ZB phase and hence an important factor to enhance the figure of merit of considered gallium pnictides in WZ phase. Present results validate the importance of GaX in high temperature thermoelectric applications as the figure of merit ZT shows enhancement with significant reduction in thermal conductivity at higher temperature values.
| S-EPMC6458143 | biostudies-literature
Project description:In this study, we explore the effects of Zn doping on the electronic, optical, and thermoelectric properties of α-SnSe in bulk and monolayer forms, employing density functional theory calculations. By varying the doping concentrations, we aim to understand the characteristics of Zn-doped SnSe in both systems. Our analysis of the electronic band structure using (PBE), (SCAN), and (HSE06) functionals reveals that all doped systems exhibit semiconductor-like behavior, making them suitable for applications in optoelectronics and photovoltaics. Notably, the conduction bands in SnSe monolayers undergo changes depending on the Zn concentration. Furthermore, the optical analysis indicates a decrease in the dielectric constant when transitioning from bulk to monolayer forms, which is advantageous for capacitor production. Moreover, heavily doped SnSe monolayers hold promise for deep ultraviolet applications. Examining the thermoelectric transport properties, we observe that Zn doping enhances the electrical conductivity in bulk SnSe at temperatures below 500 K. However, the electronic thermal conductivity of monolayer samples is lower compared to bulk samples, and it decreases consistently with increasing Zn concentrations. Additionally, the Zn-doped 2D samples exhibit high Seebeck coefficients across most of the temperature ranges investigated.
| S-EPMC10383460 | biostudies-literature
Project description:Effective mass equations are the simplest models of carrier states in a semiconductor structures that reduce the complexity of a solid-state system to Schrödinger- or Pauli-like equations resempling those well known from quantum mechanics textbooks. Here we present a systematic derivation of a conduction-band effective mass equation for a self-assembled semiconductor quantum dot in a magnetic field from the 8-band k · p theory. The derivation allows us to classify various forms of the effective mass equations in terms of a hierarchy of approximations. We assess the accuracy of the approximations in calculating selected spectral and spin-related characteristics. We indicate the importance of preserving the off-diagonal terms of the valence band Hamiltonian and argue that an effective mass theory cannot reach satisfactory accuracy without self-consistently including non-parabolicity corrections and renormalization of k · p parameters. Quantitative comparison with the 8-band k · p results supports the phenomenological Roth-Lax-Zwerdling formula for the g-factor in a nanostructure.
| S-EPMC5811483 | biostudies-literature
Project description:Recent years have seen tremendous effort in the development of approaches with which to obtain quantum mechanics/molecular mechanics (QM/MM) free energies for reactions in the condensed phase. Nevertheless, there remain significant challenges to address, particularly, the high computational cost involved in performing proper configurational sampling and, in particular, in obtaining ab initio QM/MM (QM(ai)/MM) free-energy surfaces. One increasingly popular approach that seems to offer an ideal way to progress in this direction is the elegant metadynamics (MTD) approach. However, in the current work, we point out the subtle efficiency problems associated with this approach and illustrate that we have at hand what is arguably a more powerful approach. More specifically, we demonstrate the effectiveness of an updated version of our original idea of using a classical reference potential for QM(ai)/MM calculations [J. Phys. Chem. 1995, 99, 17516)], which we refer to as paradynamics (PD). This approach is based on the use of an empirical valence bond (EVB) reference potential, which is already similar to the real ab initio potential. The reference potential is fitted to the ab initio potential by an iterative and, to a great degree, automated refinement procedure. The corresponding free-energy profile is then constructed using the refined EVB potential, and the linear response approximation (LRA) is used to evaluate the QM(ai)/MM activation free-energy barrier. The automated refinement of the EVB surface (and thus the reduction of the difference between the reference and ab initio potentials) is a key factor in accelerating the convergence of the LRA approach. We apply our PD approach to a test reaction, namely, the S(N)2 reaction between a chloride ion and methyl chloride, and demonstrate that, at present, this approach is far more powerful and cost-effective than the metadynamics approach (at least in its current implementation). We also discuss the general features of the PD approach in terms of its ability to explore complex systems and clarify that it is not a specialized approach limited to only accelerating QM(ai)/MM calculations with proper sampling, but rather can be used in a wide variety of applications. In fact, we point out that the use of a reference (CG) potential coupled with its PD refinement, as well as our renormalization approach, provides very general and powerful strategies that can be used very effectively to explore any property that has been studied by the MTD approach.
| S-EPMC3124314 | biostudies-literature
Project description:Understanding the properties of defects is crucial to design higher performance semiconductor materials because they influence the electronic and optical properties significantly. Using ab initio calculations, the dynamics properties of nitrogen interstitial in GaN material, including the configuration, migration, and interaction with vacancy were systematically investigated in the present work. By introducing different sites of foreign nitrogen atom, the most stable configuration of nitrogen interstitial was calculated to show a threefold symmetry in each layer and different charge states were characterized, respectively. In the researches of migration, two migration paths, in-plane and out-of-plane, were considered. With regards to the in-plane migration, an intermediated rotation process was observed first time. Due to this rotation behavior, two different barriers were demonstrated to reveal that the migration is an anisotropic behavior. Additionally, charged nitrogen Frenkel pair was found to be a relatively stable defect complex and its well separation distance was about 3.9 Å. Part of our results are in good agreement with the experimental results, and our work provides underlying insights of the identification and dynamics of nitrogen interstitial in GaN material. This study of defects in GaN material is useful to establish a more complete theory and improve the performance of GaN-based devices.
| S-EPMC7475889 | biostudies-literature
Project description:Using density functional theory, we study the electronic properties of several halide monolayers. We show that their electronic bandgaps, as obtained with the HSE hybrid functional, range between 3.0 and 7.5 eV and that their phonon spectra are dynamically stable. Additionally, we show that under an external electric field some of these systems exhibit a semiconductor-to-metal transition.
| S-EPMC6466728 | biostudies-literature
Project description:Signal intensity measured in a mass cytometry (CyTOF) channel can often be affected by the neighboring channels due to technological limitations. Such signal artifacts are known as spillover effects and can substantially limit the accuracy of cell population clustering. Current approaches reduce these effects by using additional beads for normalization purposes known as single-stained controls. While effective in compensating for spillover effects, incorporating single-stained controls can be costly and require customized panel design. This is especially evident when executing large-scale immune profiling studies. We present a novel statistical method, named CytoSpill that independently quantifies and compensates the spillover effects in CyTOF data without requiring the use of single-stained controls. Our method utilizes knowledge-guided modeling and statistical techniques, such as finite mixture modeling and sequential quadratic programming, to achieve optimal error correction. We evaluated our method using five publicly available CyTOF datasets obtained from human peripheral blood mononuclear cells (PBMCs), C57BL/6J mouse bone marrow, healthy human bone marrow, chronic lymphocytic leukemia patient, and healthy human cord blood samples. In the PBMCs with known ground truth, our method achieved comparable results to experiments that incorporated single-stained controls. In datasets without ground-truth, our method not only reduced spillover on likely affected markers, but also led to the discovery of potentially novel subpopulations expressing functionally meaningful, cluster-specific markers. CytoSpill (developed in R) will greatly enhance the execution of large-scale cellular profiling of tumor immune microenvironment, development of novel immunotherapy, and the discovery of immune-specific biomarkers. The implementation of our method can be found at https://github.com/KChen-lab/CytoSpill.git.
| S-EPMC8214634 | biostudies-literature
Project description:Although the thermoelectric figure of merit zT above 300 K has seen significant improvement recently, the progress at lower temperatures has been slow, mainly limited by the relatively low Seebeck coefficient and high thermal conductivity. Here we report, for the first time to our knowledge, success in first-principles computation of the phonon drag effect--a coupling phenomenon between electrons and nonequilibrium phonons--in heavily doped region and its optimization to enhance the Seebeck coefficient while reducing the phonon thermal conductivity by nanostructuring. Our simulation quantitatively identifies the major phonons contributing to the phonon drag, which are spectrally distinct from those carrying heat, and further reveals that although the phonon drag is reduced in heavily doped samples, a significant contribution to Seebeck coefficient still exists. An ideal phonon filter is proposed to enhance zT of silicon at room temperature by a factor of 20 to ∼ 0.25, and the enhancement can reach 70 times at 100 K. This work opens up a new venue toward better thermoelectrics by harnessing nonequilibrium phonons.
| S-EPMC4672777 | biostudies-literature
Project description:Pseudo III-V nitride ZnSnN2 is an earth-abundant semiconductor with a high optical absorption coefficient in the solar spectrum. Its bandgap can be tuned by controlling the cation sublattice disorder. Thus, it is a potential candidate for photovoltaic absorber materials. However, its important basic properties such as the intrinsic bandgap and effective mass have not yet been quantitatively determined. This paper presents a detailed optical absorption analysis of disordered ZnSnN2 degenerately doped with oxygen (ZnSnN2-x O x ) in the ultraviolet to infrared region to determine the conduction-band effective mass (m c*) and intrinsic bandgap (E g). ZnSnN2-x O x epilayers are n-type degenerate semiconductors, which exhibit clear free-electron absorption in the infrared region. By analysing the free-electron absorption using the Drude model, m c* was determined to be (0.37 ± 0.05)m 0 (m 0 denotes the free electron mass). The fundamental absorption edge in the visible to ultraviolet region shows a blue shift with increasing electron density. The analysis of the blue shift in the framework of the Burstein-Moss effect gives the E g value of 0.94 ± 0.02 eV. We believe that the findings of this study will provide important information to establish this material as a photovoltaic absorber.
| S-EPMC5678229 | biostudies-literature