Electronic Transport Properties Research Articles

Electronic, thermoelectric and electrical transport properties of single layer γ-graphyne

Recently, graphyne has emerged as the sole two-dimensional carbon material exhibiting both sp and sp2 hybridization. It’s remarkable attributes have ignited considerable interest, particularly in the realm of optoelectronics, driven by its narrow band gap, signifying its vast potential in this field. In this paper we investigated electronic, thermoelectric and electrical transport properties of single layer γ-graphyne systematically and comparatively by using density functional theory (DFT). Our findings reveal that γ-graphyne displays pronounced absorption peaks within both the infrared (IR) and visible regions (VR), indicating its robust optical characteristics. Additionally, γ-graphyne showcases exceptional thermoelectric performance. The insights gained from this study elucidate the properties of γ-graphyne and suggest its applicability across various domains, including optical sensing and thermoelectric energy conversion devices.

Can Pressure be a Good Strategy for Optimizing Thermoelectric Performance of SnPS3${\rm SnPS}_3$?

AbstractExternal pressure can significantly alter the transport coefficients, power factor, and figure of merit because of its direct influence on the electronic structure, electron–phonon, and phonon–phonon couplings. This study delves into the electronic and thermal transport properties of at external pressures up to 30 GPa using first‐principles calculations and Boltzmann transport theory. The electron–phonon relaxation time is computed within the electron–phonon‐averaged (EPA) approximation, enabling exploration beyond the constant relaxation time approximation. The first‐principles calculations reveal an indirect bandgap of 1.76 (without pressure) and 0.12 eV (30 GPa). The density functional perturbation theory calculations confirm the dynamic stability of at external pressure up to 30 GPa. The electronic transport properties are improved by more than one order of magnitude at 30 GPa, consistent with experimental observations. The Peierls–Boltzmann transport calculations demonstrate the room temperature lattice thermal conductivity of 0.22 (without pressure) and 7.4 (at 30 GPa). The results emanate that exhibits of 0.71 at 900 K at a hole doping of 2 at zero pressure, which decreases with increasing pressure. The findings explore the effect of external pressure on both electronic and thermal transport properties of , warranting further experimental exploration of thermal transport properties at higher pressures.

Surface Treatment with Tailored π-Conjugated Fluorene Derivatives Significantly Enhances the Performance of Perovskite Light-Emitting Diodes.

Surface defect passivation and carrier injection regulation have emerged as effective strategies for enhancing the performance of perovskite light-emitting diodes (Pero-LEDs). It usually requires two functional molecules to realize defect passivation and carrier injection regulation separately. In other words, developing one single molecule possessing these capabilities remains challenging. Herein, we utilized π-conjugated fluorene derivatives as surface treatment materials, 9,9-Spirobi[fluorene] (SBF), 9,9-Spirobifluoren-2-yl-diphenylphosphine oxide (SPPO1), and 2,7-bis(diphenylphosphoryl)-9,9'-spirobifluorene (SPPO13), to investigate the influence of their chemical structure on device optoelectronic performance, especially for defect passivation and carrier injection regulation. Consequently, the passivation capability of double-bonded SPPO13 surpassed single-bonded SPPO1 and nonbonded SBF, which all showed excellent electron transport properties, enhancing electron injection. The maximum external quantum efficiencies (EQE) for Pero-LEDs treated with SBF, SPPO1, and SPPO13 were 8.13, 17.48, and 22.10%, respectively, exceeding that of the derivative-free device (6.55%). Notably, SPPO13-treated devices exhibited exceptional reproducibility, yielding an average EQE of 20.00 ± 1.10% based on 30 devices. This result emphasizes the potential of tailored fluorene derivatives for enhancing the device performance of Pero-LEDs.

Carrier Transport Properties of the Orthorhombic Phase Boron Nitride Nanoribbons and Rectifying Device Design

Using density functional theory combined with nonequilibrium Green's function, the electronic structures and carrier transport properties of the orthorhombic phase boron nitride nanoribbons (BNNRs) with different edges and different widths are investigated. The calculated results show that both armchair‐ and zigzag‐edged BNNRs are direct bandgap semiconductors. The quantum confinement gives rise to a distinct bandgap for the 1D BNNRs, and the edged atoms play an important role on their electronic structures. The bandgaps of the armchair‐edged BNNRs approach 0.5–0.8 eV when their widths are sufficiently large. However, the electronic structures of the zigzag‐edged BNNRs exhibit more variations dependent on their edged atoms. The J–V characteristics of the BNNRs reveal that the zigzag‐edged BNNRs have superior J–V performance to that of the armchair‐edged counterparts. Eventually, a computational nanodevice design is proposed to achieve rectifying behavior by constructing an in‐plane heterojunction based on the BNNRs without any doping, and the left and right electrodes are formed by differently edged atoms and a small strain is performed on the left electrode. The rectification ratio of about 77.36 is realized. The findings provide comprehensive understandings of the orthorhombic BN monolayer, which can be helpful to its potential application for nanoelectronics.

Density functional theory study of the electronic and optical properties of pentagraphyne nanotubes.

Pentagraphyne (PG-yne), a recently predicted two-dimensional (2D) carbon allotrope with appealing properties, has opened up possibilities for a wide range of applications. In this study, we investigate the structural, electronic, optical, and electrical transport properties of a novel one-dimensional (1D) system called pentagraphyne nanotubes (PG-yneNTs), formed by rolling a PG-yne sheet, using density functional theory (DFT) calculations. We design PG-yneNTs with diameters ranging from 6.94 Å to 13.62 Å and employ state-of-the-art theoretical calculations to confirm their energetic, dynamic, and thermodynamic stability. Our electronic band structure calculations reveal that all these nanotubes are wide indirect band gap semiconductors. Remarkably, PG-yneNTs exhibit superior optical properties, including high absorption coefficients and absorption spectra covering the visible regime of the electromagnetic spectrum, making them potential candidates for visible-light-driven photocatalysis and solar cells. Interestingly, both the electronic and optical band gaps increase with the diameter of the nanotubes. Additionally, the observation of negative differential resistance (NDR) phenomena in (4, 0) PG-yneNT suggests their potential applications in NDR devices such as fast switches, frequency multipliers, and memory devices.

Electronic and Thermal Transport Properties of Nanostructured Thermoelectric Materials Sintered from Chemically Synthesized Tin Sulfide Nanoparticles and Effects of Ag and Se Doping

Electronic and Thermal Transport Properties of Nanostructured Thermoelectric Materials Sintered from Chemically Synthesized Tin Sulfide Nanoparticles and Effects of Ag and Se Doping

Design of Isoindigo-Based Small-Molecule Donors for Bulk Heterojunction Organic Solar Cell Applications in Combination with Nonfullerene Acceptors.

The development of small-molecule organic solar cells with the required efficiency depends on the information obtained from molecular-level studies. In this context, 39 small-molecule donors featuring isoindigo as an acceptor moiety have been meticulously crafted for potential applications in bulk heterojunction organic solar cells. These molecules follow the D2-A-D1-A-D2 and D2-A-π-D1-π-A-D2 framework. Similar molecules considered in the previous experimental study (molecules R1 ((3E,3″E)-6,6″-(benzo[1,2-b:4,5-b']dithiophene-2,6-diyl)bis(1,1'-dimethyl-[3,3'-biindolinylidene]-2,2'-dione)) and R2 ((3E,3″E)-6,6″-(4,8-dimethoxybenzo[1,2-b:4,5-b']dithiophene-2,6-diyl)bis(1,1'-dimethyl-[3,3'-biindolinylidene]-2,2'-dione))) have been chosen as reference molecules. Molecules with and without π-spacers have been considered to understand the impact of the length of the π-spacer on intramolecular charge-transfer transitions and absorption properties. A detailed investigation is carried out to establish the relationship between the structure and photovoltaic parameters using density functional theory and time-dependent density functional theory methods. The newly developed molecules exhibit better electronic, excited-state, and charge transport properties than the reference molecules. Additionally, model donor-acceptor interfaces are constructed by integrating the designed donor molecules with fullerene/nonfullerene acceptors. The electronic and excited-state properties of these interfaces are rigorously evaluated. Results elucidate that the donor comprising of isoindigo-bithiophene-pyrroloindacenodithiophene (IIG-T2-PIDT) emerges as a promising candidate for bulk heterojunction solar cells based on nonfullerene acceptors. This research provides systematic design strategies for the development of small-molecule donors for organic solar cells.

Structural and electronic transport properties of Zn- and Ga-doped Bi2− x Sb x Te3− y Se y topological insulator single crystals

A comprehensive study of structural and magnetotransport properties of pristine Bi2−x Sb x Te3−y Se y (BSTS) single crystals and doped with Zn (BSTS:Zn) and Ga (BSTS:Ga) are presented here. Magnetic field dependent Hall resistivities of the single crystals indicate that the holes are the majority carriers. The field dependent resistivity curves at different temperatures of the crystals display cusp-like characteristics at low magnetic fields, attributed to two-dimensional (2D) weak antilocalization (WAL) effect. We fit the observed low-field WAL effects at low temperatures using 2D and three-dimensional (3D) Hikami-Larkin-Nagaoka (HLN) equations. The 2D HLN equation fits the data more closely than the 3D HLN equation, indicating a 2D nature. The 2D HLN equation fit to the low field WAL effects at various temperatures reveal a phase coherence length (l φ) that decreases as temperature increases. The variation of l φ with temperature follows T −0.41 power law for BSTS:Zn, suggesting that the dominant dephasing mechanism is a 2D electron–electron (e−e) interactions. For pristine BSTS and BSTS:Ga, l φ(T) is described by considering a coexistence of 2D e−e and electron–phonon (e−p) interactions in the single crystals. The temperature variation of the longitudinal resistance in BSTS:Ga is described by 3D Mott variable range hoping model. In contrast, the transport mechanisms of both pristine BSTS and BSTS:Zn are described by a combination of 2D WAL/EEI models and 3D WAL.

Numerical simulation of Rashba spin–orbit coupling effect on quantum Hall resistivity within tight-binding approximation

A numerical simulation of the effect of Rashba spin–orbit coupling (RSO) on quantum transport properties of electrons confined to a two-dimensional electron gas (2DEG) in the integer quantum Hall regime is presented. The mechanism of quantization and the dependence of the Hall resistivity (HR) on the system built-in and external parameters are studied using the non-equilibrium Green’s function (NEGF) technique. Relevant Green’s functions are computed numerically using spectral decomposition method in combination with recursive techniques. The tight-binding-like representation of the system Hamiltonian including magnetic field is obtained within the finite difference method, using Dirichlet boundary conditions. Corresponding formula linking the Hall resistivity with the transmission function of the system has been derived analytically within the NEGF formalism in a general form, in the sense that the formula can also be used beyond the linear response limit and for nonzero temperatures. In particular, it was shown explicitly that in the presence of the RSO coupling the even- and odd plateaus emerging in the magnetic-field dependence of the quantum Hall resistivity are related to different physical mechanisms.

Ternary Polymer Solar Cells: Impact of Non-Fullerene Acceptors on Optical and Morphological Properties

Ternary organic solar cells contain a single three-component photoactive layer with a wide absorption window, achieved without the need for multiple stacking. However, adding a third component into a well-known binary blend can influence the energetics, optical window, charge carrier transport, crystalline order and conversion efficiency. In the form of binary blends, the low-bandgap regioregular polymer donor poly(3-hexylthiophene-2,5-diyl), known as P3HT, is combined with the acceptor PC61BM, an inexpensive fullerene derivative. Two different non-fullerene acceptors (ITIC and eh-IDTBR) are added to this binary blend to form ternary blends. A systematic comparison between binary and ternary systems was carried out as a function of the thermal annealing temperature of organic layers (100 °C and 140 °C). The power conversion efficiency (PCE) is improved due to increased fill factor (FF) and open-circuit voltage (Voc) for thermal-annealed ternary blends at 140 °C. The transport properties of electrons and holes were investigated in binary and ternary blends following a Space-Charge-Limited Current (SCLC) protocol. A favorable balanced hole–electron mobility is obtained through the incorporation of either ITIC or eh-IDTBR. The charge transport behavior is correlated with the bulk heterojunction (BHJ) morphology deduced from atomic force microscopy (AFM), contact water angle (CWA) measurement and 2D grazing-incidence X-ray diffractometry (2D-GIXRD).

Valley filtering using magnetic proximity effect in monolayer WS[formula omitted]

A quantum system implanted with monolayer transition metal dichalcogenide (TMDC) is proposed as a valley filter based on a ballistic point contact with zigzag edges. A quantum point contact (QPC) structure is formed in the middle of scattering region and the geometrical size of the QPC is varied by electrostatic gate potentials. The energy band structures and electronic transport properties are investigated using a two-bands k⋅p Hamiltonian by using parameters from the density functional theory (DFT) calculations. The magnetic proximity effect from an Eu-terminated ferromagnetic substrate (EuS) generates a giant valley splitting in the energy of the monolayer WS2 nanoribbon. The conductance is limited by reducing the width and by increasing the length of the QPC because conductance is strongly related to the number of transmission channels and the amounts of back scatterings at the QPC. The polarity of valley current can be manipulated by applying a local gate potential in the QPC region, where the manipulated polarity is limited to well defined K′ polarization only. The lateral hetero materials on both sides of the QPC or lateral hetero ferromagnetic substrate is necessary to have desired valley and spin polarities of current by manipulating the local gate potential. The experimental realization of this quantum system will make it possible to control the valley degree of freedom in addition to controlling charge and spin degree of freedom of carriers in future electronic devices.

Electronic transport properties in GaAs/AlGaAs finite superlattice of cylindrical quantum wires

In this paper, we have studied a theoretical and numerical investigation of the electronic properties of finite cylindrical quantum wires (CQWRs), constituted by the periodic alteration of two semiconductor materials of CQWRs GaAs/AlGaAs in the axial direction, the structure sandwiched between two substrates GaAs. The electronic band structure and the electronic transmission spectrum are obtained by means of Green’s function approach, taking into account the impact of connection barriers. Our results reveal that the electronic energy levels of CQWRs consist of alternating passbands and bandgaps. The coincidence of incoming electronic waves with these discrete electronic energy levels leads to electron transport during the CQWRs superlattice. We employed an effective mass model dependent on the cell position in the axial direction to solve the Schrodinger equation. This model was adjusted to reflect variations in the confining potentials while accounting for changes in the radial direction. When the radius of the structure is relatively small the electronic states tend towards higher energies due to geometrical confinement. On the other hand, as the radius increases, the passbands and bandgaps move to lower energies. Similarly, the pseudogaps turn into full gaps, and their width increases, and this feature is also observed when the number of cells increases. This property is due to the interaction between the neighboring electrons and the eigenstates of the CQWRs. In addition, the passbands and band gaps shift to high energy when the barrier concentration increases, and the width of band gaps increases also. Finally, we have demonstrated the theoretical design of an optoelectronic device for filtering electronic waves by geometrical and physical parameters, whose electronic band structure of this finite CQWRs superlattice can be controlled.

Jiezi: An open-source Python software for simulating quantum transport based on non-equilibrium Green's function formalism

We present a Python-based open-source library named Jiezi, which provides the means of simulating the electronic transport properties of nanoscaled devices on the atomistic level. The key feature of Jiezi lies in its core algorithm, i.e., self-consistent orchestration between the non-equilibrium Green's function (NEGF) method and a Poisson's equation solver. Beyond the construction of the tight-binding (TB) Hamiltonian with empirical parameters for conventional materials, the package offers a comprehensive framework for constructing the Wannier-based Hamiltonian matrix, enabling the investigation of novel materials and their heterostructures. To expedite the solution of NEGF systems, a methodology based on renormalization theory is proposed for reducing the dimension of the Hamiltonian matrix. Additionally, we adopt a non-linear Poisson equation solver with no analytical approximation in this software. The software facilitates seamless integration with external tools for geometry and mesh generation and post-processing. In this paper, we present the main capabilities and workflow by demonstrating with a simulation for the carbon nanotube field-effect transistor (CNTFET). Program summaryProgram Title: JieziCPC Library link to program files:https://doi.org/10.17632/nk79kbtww4.1Developer's repository link:https://github.com/Jiezi-negf/JieziLicensing provisions: GPLv3Programming language: PythonNature of problem: Simulates the quantum transport property of nano-scaled transistors based on the predefined device structure and the material composition.Solution method: Solves the coupled Schrödinger equation and Poisson equation by NEGF and finite element method.

Flux creep and flux pinning behavior in Cu-doped FeSe0.4Te0.6 single crystals

This paper presents the preparation and comparative study of the superconducting properties and magnetic flux dynamics of FeSe and Fe1-xCuxTe0.6Se0.4 (x = 0, 0.005, 0.01, 0.015) single crystals, with the aim of investigating the origin of the second peak in FeTe0.6Se0.4. The Cu element significantly suppresses the superconducting transition temperature (Tc) of Fe1-xCuxTe0.6Se0.4 from 14.5 K at x = 0 to 9.23 K at x = 0.015, which is close to the 9 K of FeSe, while also suppressing the second peak effect. Additionally, the critical current density anisotropy (γ) is reduced. Dynamic relaxation rates (Q) indicate a crossover from rapid single-vortex pinning near the second peak to collective pinning, linking fast and slow magnetic flux relaxation with the second peak effect. By comparing the pinning properties of FeSe and Fe1-xCuxTe0.6Se0.4 (x = 0, 0.005, 0.01, 0.015), it is found that the second peak effect is closely related to the transition from δl - pinning to δTc - pinning in Fe1-xCuxSe0.4Te0.6 (x = 0, 0.005, 0.01, 0.015). While surface pinning centers dominate in FeSe, the pinning in Fe1-xCuxSe0.4Te0.6 (x = 0, 0.005, 0.01, 0.015) originates from the interaction between the core and normal centers. Furthermore, the electronic transport properties of the FeSe and Fe1-xCuxSe0.4Te0.6 (x = 0, 0.005, 0.01, 0.015) series are also studied. Te substitution suppresses the nematic transition in FeSe, while Cu substitution suppresses the superconducting transition in Fe1-xCuxSe0.4Te0.6 (x = 0, 0.005, 0.01, 0.015) and reduces the residual resistivity. Additionally, the upper critical field is reduced from 150 T in FeSe0.4Te0.6 to 41 T in Fe0.085Cu0.015Se0.4Te0.6, but still higher than the 12.5 T observed in FeSe.

Monolayer Ta2Se: A low-cost catalyst with enhanced stability and high basal plane activity for oxygen reduction reaction

The search for cost-effective two-dimensional (2D) electrocatalysts is accelerating as these materials emerge as pivotal alternatives to traditional energy technologies for fuel cells. In this work, we report a low-cost, high-performance Ta2Se monolayer as an electrocatalyst for the oxygen reduction reaction (ORR) through first-principles calculations. The Ta2Se monolayer exhibits notable stability and low cleavage energy, underscoring its practical potential for experimental synthesis. Our computations show that the Ta2Se monolayer has a metallic band structure with substantial electronic states at the Fermi level, which suggests the favorable electron transport properties. Remarkably, the outer Ta atoms in the basal plane of Ta2Se monolayer are identified as ORR active sites, exhibiting a competitive selection for dissociative and associative four-electron pathways alongside outstanding catalytic activity. Through examining the surface coverage impacts on ORR, we disclose that at a moderate oxygen coverage, the Ta2Se monolayer's limiting potential reaches approximately 0.9 eV, outstripping the conventional Pt electrodes, thus confirming its superior ORR catalytic capability. The low cost, active basal plane sites, and high ORR activity make the Ta2Se monolayer a competitive candidate for advanced fuel cell components.

Thermopower of the CeNi4Cu compound with unstable valence of Ce

We report thermopower and electrical resistance of valence-unstable CeNi4Cu and its non-magnetic analogue LaNi4Cu in the range of temperatures between 4 and 900K. Based on experimental data we analyze the contributions of cerium f-states to the total thermopower, considering electronic transport properties of the crystal matrix in which the f-electron subsystem is located. We demonstrate that CeNi4Cu is a concentrated Kondo system with high Kondo temperature, ТК, of approximately 1300K, where temperature behavior of thermoelectric power manifests combined effects of Kondo scattering on localized f-centers together with scattering associated with the presence of a narrow d-band near the Fermi level. We further discuss the features of the temperature stability of the position of the narrow peak (so-called Kondo resonance) in the density of states at the Fermi level.

Dual spin filtering and dual spin diode through a zigzag silicene nanoribbon

In this study, we investigate the spin-dependent electron transport properties of a zigzag silicene nanoribbon (ZSiNR) by using spin-polarized density functional theory and the non-equilibrium Green’s function method. The results show that such a ZSiNR with an FM configuration exists the perfect dual spin filtering and dual spin diode effects when the bias voltage was applied. These phenomena still exist in ZSiNRs with different widths. As the ribbon width increases, the progressively smaller bias voltage is required to trigger a polarized current. Therefore, such a ZSiNR in FM configuration is a good candidate for spintronic devices.

Ultrahigh tunneling magnetoresistance ratios in the sandwich-structured full MXene Cr2NO2/Ti2CO2/Cr2NO2 van der Waals heterojunction

In this study, the structure, magnetism, energy-band, and spin-dependent electron transport properties of the Cr2NO2/Ti2CO2/Cr2NO2 magnetic tunnel junction (MTJ) were investigated using a combination of density functional theory and non-equilibrium Green’s function methods. The calculation band structures indicate that Cr2NO2 MXene is an “ideal” half-metal with a magnetic moment of 5.00 μB. Ti2CO2 MXene is an indirect band-gap semiconductor, and the Cr2NO2/Ti2CO2-stacked heterojunction reserve 100 % spin polarization because of the weak Van der Waals interface interaction. For the equilibrium state of the most stable Cr2NO2/Ti2CO2/Cr2NO2 MTJ, the total transmission coefficient for parallel configuration is about eleven orders of magnitude larger than that for anti-parallel configuration. An ultrahigh tunneling magnetoresistance (TMR) ratio of 1.92×1013\\% can be detected. For the non-equilibrium state, our calculation results show that the Cr2NO2/Ti2CO2/Cr2NO2 MTJ has a good transport performance when bias voltage ranges from 0 V to 0.1 V. The minimum TMR ratio of 7.51×1012% is detected at the bias voltage of 0.09 V, which can be considered as an excellent TMR ratio. Therefore, the Cr2NO2/Ti2CO2/Cr2NO2 MTJ is an excellent candidate for spintronic device application.

Enhancing the oxygen evolution reaction activity of Iron (oxy) hydroxide by increasing reactive sites with morphology modulation

Nonprecious transition metal (oxy)hydroxides play a vital role in accelerating the kinetics of sluggish oxygen evolution reaction (OER). The fast electron transfer from the electrocatalyst material surface to the electrode is key to obtaining improved OER activity in terms of improved reaction kinetics and reduced overpotential. Therefore, it is highly desirable to design electrocatalysts with efficient electron transport properties. Here, an approach of modulation of the morphology of Iron (oxy)hydroxide through the incorporation of Cr is used to obtain high electrocatalytic activity. The incorporation of Cr resulted in the modified morphology of Iron (oxy)hydroxide with the formation of a porous pit-like structure which offers large reactive sites to effectively adsorb the reactants and allow an efficient electron transfer pathway from electrocatalyst to circuit through Ni foam electrode. A 50% Cr incorporated electrocatalyst (Fe5.0Cr5.0 (oxy)hydroxide) exhibits excellent OER activity with an overpotential of 237mV and 297mV at current densities of 10 and 100mAcm─2, respectively owing to fast electron transport from electrocatalyst to substrate due to formation of porous pit-like structure. Furthermore, Fe5.0Cr5.0 electrocatalyst shows high durability of over 100h at 10mAcm─2. The enhanced OER activity is attributed to the effect of Cr incorporation and morphology modulation which helps to modulate the electronic structure as well as electrocatalytic active sites of Fe (oxy)hydroxide. The systematic incorporation and modulation of morphology pave the way for designing future electrocatalysts for various electrochemical activities.

Silver Copper Chalcogenide Thermoelectrics: Advance, Controversy, and Perspective.

Thermoelectric technology, which enables a direct and pollution-free conversion of heat into electricity, provides a promising path to address the current global energy crisis. Among the broad range of thermoelectric materials, silver copper chalcogenides (AgCuQ, Q = S, Se, Te) have garnered significant attention in thermoelectric community in light of inherently ultralow lattice thermal conductivity, controllable electronic transport properties, excellent thermoelectric performance across various temperature ranges, and a degree of ductility. This review epitomizes the recent progress in AgCuQ-based thermoelectric materials, from the optimization of thermoelectric performance to the rational design of devices, encompassing the fundamental understanding of crystal structures, electronic band structures, mechanical properties, and quasi-liquid behaviors. The correlation between chemical composition, mechanical properties, and thermoelectric performance in this material system is also highlighted. Finally, several key issues and prospects are proposed for further optimizing AgCuQ-based thermoelectric materials.