Anisotropic Mobility Research Articles

Anisotropic carrier mobility in single- and bi-layer C3N sheets

Based on the density functional theory combined with the Boltzmann transport equation with relaxation time approximation, we investigate the electronic structure and predict the carrier mobility of single- and bi-layer newly fabricated 2D carbon nitrides C3N. Although C3N sheets possess graphene-like planar hexagonal structure, the calculated carrier mobility is remarkably anisotropic, which is found mainly induced by the anisotropic effective masses and deformation potential constants. Importantly, we find that both the electron and hole mobilities are considerable high, for example, the hole mobility along the armchair direction of single-layer C3N sheets can arrive as high as 1.08×104 cm2 V−1 s−1, greatly larger than that of C2N-h2D and many other typical 2D materials. Owing to the high and anisotropic carrier mobility and appropriate band gap, single- and bi-layer semiconducting C3N sheets may have great potential applications in high performance electronic and optoelectronic devices.

Influence of the mode of deformation on recrystallisation behaviour of titanium through experiments, mean field theory and phase field model

The influence of the mode of deformation on recrystallisation behaviour of Ti was studied by experiments and modelling. Ti samples were deformed through torsion and rolling to the same equivalent strain of 0.5. The deformed samples were annealed at different temperatures for different time durations and the recrystallisation kinetics were compared. Recrystallisation is found to be faster in the rolled samples compared to the torsion deformed samples. This is attributed to the differences in stored energy and number of nuclei per unit area in the two modes of deformation. Considering decay in stored energy during recrystallisation, the grain boundary mobility was estimated through a mean field model. The activation energy for recrystallisation obtained from experiments matched with the activation energy for grain boundary migration obtained from mobility calculation. A multi-phase field model (with mobility estimated from the mean field model as a constitutive input) was used to simulate the kinetics, microstructure and texture evolution. The recrystallisation kinetics and grain size distributions obtained from experiments matched reasonably well with the phase field simulations. The recrystallisation texture predicted through phase field simulations compares well with experiments though few additional texture components are present in simulations. This is attributed to the anisotropy in grain boundary mobility, which is not accounted for in the present study.

Rapid Formation and Macroscopic Self‐Assembly of Liquid‐Crystalline, High‐Mobility, Semiconducting Thienothiophene

AbstractA synergistic approach to enhance charge‐carrier transport in organic semiconductors along with facile solution processing and high performance is crucial for the advancement of organic electronics. The floating film transfer method (FTM) is used as a facile and cost‐effective method for the fabrication of large‐scale, uniform, highly oriented poly[2,5‐bis(3‐tetradecylthiophen‐2‐yl)thieno[3,2‐b]thiophene] (pBTTT C‐14) films under ambient conditions. Utilization of such oriented films as the active semiconducting layer in organic field‐effect transistors (OFETs) results in highly anisotropic charge‐carrier transport. Highly oriented, FTM‐processed pBTTT C‐14 thin films are characterized by polarized electronic absorption and Raman spectroscopy, atomic force microscopy, out‐of‐plane X‐ray diffraction, and grazing incident X‐ray diffraction (GIXD) measurements. The GIXD data indicate an edge‐on orientation, which is highly desirable for planar devices such as OFETs. OFETs built using the oriented films show a mobility anisotropy of 10 and the highest mobility is 1.24 cm2 V−1 s−1 along the backbone orientation, which is among the highest value reported for this class of materials using a similar device configuration.

Monolayer CS as a metal-free photocatalyst with high carrier mobility and tunable band structure: a first-principles study

Producing hydrogen fuel using suitable photocatalysts from water splitting is a feasible method to harvest solar energy. A desired photocatalyst is expected to have suitable band gap, moderate band edge position, and high carrier mobility. By employing first-principles calculations, we explore a α-CS monolayer as a metal-free efficient photocatalyst. The α-CS monolayer shows good energetic, dynamic, and thermal stabilities and is insoluble in water, suggesting its experimental practicability. Monolayer and bilayer α-CS present not only appropriate band gaps for visible and ultraviolet light absorption but also moderate band alignments with water redox potentials in pH neutral water. Remarkably, the α-CS monolayer exhibits high (up to 8453.19 cm2 V−1s−1 for hole) and anisotropic carrier mobility, which is favorable to the migration and separation of photogenerated carriers. In addition, monolayer α-CS experiences an interesting semiconductor-metal transition by applying uniaxial strain and external electric field. Moreover, α-CS under certain strain and electric field is still dynamically stable with the absence of imaginary frequencies. Furthermore, we demonstrate that the graphite (0 0 1) surface is a potential substrate for the α-CS growth with the intrinsic properties of α-CS maintaining. Therefore, our results could pave the way for the application of α-CS as a promising photocatalyst.

Theoretical insight into the carrier mobility anisotropy of organic-inorganic perovskite CH3NH3PbI3

High mobility, which is highly relevant to crystal structures, is one of the predominant superiorities of organic–inorganic halide perovskites. However, the anisotropy of carrier mobility for this photoelectric material on different crystal planes is still unclear. Based on Marcus theory and Density Functional Theory, we investigated the anisotropy of carrier mobility by calculating the intramolecular vibration (namely, internal recombination energy λ) and intermolecular electronic coupling integral V along a representative crystal plane. Results show that the electrons and holes exhibit consistency in the transport orientations that are parallel to the (010), (101), and (110) crystal planes. However, inconsistency was observed in those parallel to the (111) and (001) crystal planes (with an angle of approximately 60°) between the electron and hole transport directions This condition is unfavorable to the balancing of the transport and collection of photoinduced carriers. Our work reveals the theoretical significance of control-oriented growth of perovskites.

Two dimensional allotropes of arsenene with a wide range of high and anisotropic carrier mobility.

Considering the rapid development of experimental techniques for fabricating 2D materials in recent years, various monolayers are expected to be experimentally realized in the near future. Motivated by the recent research activities focused on the honeycomb arsenene monolayers, the stability and carrier mobility of non-honeycomb and porous allotropic arsenene are determined using first principles calculations. In addition to five honeycomb structures of arsenene, a total of eight other structures are considered in this study. An extensive analysis comprising energetics, phonon spectra and mechanical properties confirms that these structures are energetically and dynamically stable. All these structures are semiconductors with a broad range of band gaps varying from ∼1 eV to ∼2.5 eV. Significantly, these monolayer allotropes possess anisotropic carrier mobilities as high as several hundred cm2 V-1 s-1 which is comparable with well-known 2D materials such as black phosphorene and monolayer MoS2. Combining such broad band gaps and superior carrier mobilities, these monolayer allotropes can be promising candidates for the superior performance of the next generation nanoscale devices. We further explore these monolayer allotropes for photocatalytic water splitting and find that arsenene monolayers have potential for usage in visible light driven photocatalytic water splitting.

Influence of anisotropic dislocation mobility on mechanical strength in spinodally decomposed Fe-Cr alloy

Influence of anisotropic dislocation mobility on mechanical strength in spinodally decomposed Fe-Cr alloy

Strain-engineering tunable electron mobility of monolayer IV-V group compounds.

First-principles simulations demonstrate the anisotropic and high mobility in the new group monolayer IV-V semiconductors. The strain-engineered bandstructure reveals the conduction bands are sensitive to armchair-direction deformation. By applying strains, the electrical transportation in the armchair direction can be further improved or deteriorated. We use this important feature to achieve the tunable electron mobility in monolayer IV-V semiconductors. The controllable introduction of strain into semiconductors offers an important degree of flexibility in electrical transportation. Meanwhile, our works leads to a new approaches for research on mobility control in two-dimensional semiconductors. These will be useful for novel mechanical-electronic devices related to mobility switching.

Molecular layers in thin supported films exhibit the same scaling as the bulk between slow relaxation and vibrational dynamics.

We perform molecular-dynamics simulations of a supported molecular thin film. By varying thickness and temperature, we observe anisotropic mobility as well as strong gradients of both the vibrational motion and the structural relaxation through film layers with monomer-size thickness. We show that the gradients of the fast and the slow dynamics across the layers (except the adherent layer to the substrate) comply, without any adjustment, with the same scaling between the structural relaxation time and the Debye-Waller factor originally observed in the bulk [Larini et al., Nat. Phys., 2008, 4, 42]. The scaling is not observed if the average dynamics of the film is inspected. Our results suggest that the solidification process of each layer may be tracked by knowing solely the vibrational properties of the layer and the bulk.

Intrinsic charge carrier mobility in single-crystal OFET by “fast trapping vs. slow detrapping” model

Abstract This study investigates the gate stress-induced mobility discrepancy in p-type single-crystal organic field-effect transistors (OFETs) on an octyltrichlorosilane (OTS)-modified SiO2/Si substrate. During measurements in atmosphere, anti-clockwise hysteresis was observed in the transfer curve, and the mobility calculated from the forward sweep was smaller than that calculated from the reverse sweep. Hysteresis has often been observed for OFETs but the mobility discrepancy has not been clearly understood. We formulated a “fast trapping vs. slow detrapping” model and suggested that the mobility values calculated from the reverse sweep represent the intrinsic property of the material. To verify the validity of this model, we investigated mobility anisotropy of an air-stable organic semiconductor, 2,7-bis(4-methoxyphenyl)benzo[b]benzo[4,5]thieno[2,3-d]thiophene (DBOP-BTBT). By measuring the single-crystal OFET characteristics of many crystals with different orientations, we observed anisotropic hole mobility calculated from the reverse sweep. The mobility along the b-axis, which corresponds to the π-π stacking direction, was 13.9 cm2 V−1 s−1, and that along the a-axis was 6.2 cm2 V−1 s−1. However, we did not see clear anisotropy when mobility was calculated from the forward sweep due to a variation in the data. The threshold voltage from the reverse and the forward sweeps showed isotropic characteristics within the range from −60 to −70 V and from −50 to −60 V, respectively. These results indicate that the numbers of filled traps were different between the reverse and the forward sweeps at the interface, and confirm the validity of our model.

Three dimensional modelling of grain boundary interaction and evolution during directional solidification of multi-crystalline silicon

The development of grain structures during directional solidification of multi-crystalline silicon (mc-Si) plays a crucial role in the materials quality for silicon solar cells. Three dimensional (3D) modelling of the grain boundary (GB) interaction and evolution based on phase fields by considering anisotropic GB energy and mobility for mc-Si is carried out for the first time to elucidate the process. The energy and mobility of GBs are allowed to depend on misorientation and the GB plane. To examine the correctness of our method, the known the coincident site lattice (CSL) combinations such as (∑a+∑b→∑a×b) or (∑a+∑b→∑a/b) are verified. We frther discuss how to use the GB normal to characterize a ∑3 twin GB into a tilt or a twist one, and show the interaction between tilt and twist ∑3 twin GBs. Two experimental scenarios are considered for comparison and the results are in good agreement with the experiments as well as the theoretical predictions.

Nitrophosphorene: A 2D Semiconductor with Both Large Direct Gap and Superior Mobility

A new two-dimensional phosphorus nitride monolayer (P21/c-PN) with distinct structural and electronic properties is predicted based on first-principle calculations. Unlike pristine single-atom group V monolayers such as nitrogene, phosphorene, arsenene, and antimonene, P21/c-PN has an intrinsic direct band gap of 2.77 eV that is very robust against the strains. Strikingly, P21/c-PN shows excellent anisotropic carrier mobility up to 290 829.81 cm2 V–1 s–1 along the a direction, which is about 18 times that in monolayer black phosphorus. This put P21/c-PN way above the general relation that carrier mobility is inversely proportional to bandgap, making it a very unique two-dimensional material for nanoelectronics devices.

A theoretical approach for simulations of anisotropic charge carrier mobility in organic single crystal semiconductors

Abstract Charge carrier mobility is important for organic semiconductor materials and mainly determines their device performance. Thereby how to improve carrier mobility lies at the heart of the development of organic electronics. Theoretical predictions and simulations can provide guidelines towards the possible realization of high mobility and the design of highly functional semiconductor materials and thus can help to achieve further discoveries in the field. In this paper, we review a recently proposed theoretical method (an effective one-dimensional diffusion equation model) which presents the first analytical expression for angular resolution anisotropic mobility of organic single crystal semiconductors. The method encompasses the hopping mechanism, Marcus-Hush theory and first-principles calculations and is suitable to characterizing the anisotropic transport behaviors in organic single crystal semiconductors as well as to studying the property-structure relationship in semiconductor materials. Illustration of applications of the method demonstrated its capabilities in description and understanding of the transport of charges, correct prediction of angular resolution anisotropic mobility, and assist in the design of n-type and p-type organic electronic materials.

Theoretical studies on the effect of benzene and thiophene groups on the charge transport properties of Isoindigo and its derivatives

In this work, the charge transport properties of Isoindigo (II) and its derivatives which have the same hexyl chain were theoretically investigated by the Marcus-Hush theory combined with density functional theory (DFT). Here we demonstrate that the changes of benzene and thiophene groups in molecular structure have an important influence on the charge transport properties of organic semiconductor. The benzene rings of II are replaced by thiophenes to form the thienoisoindigo (TII), and the addition of benzene rings to the TII form the benzothienoisoindigo (BTII). The results show that benzene rings and thiophenes change the chemical structure of crystal molecules, which lead to different molecule stacking, thus, the length of hydrogen bond was changed. A shorter intermolecular hydrogen bond lead to tighter molecular stacking, which reduces the center-to-center distance and enhances the ability of charge transfer. At the same time, we theoretically demonstrated that II and BTII are the ambipolar organic semiconductor. BTII has better carrier mobility. The hole mobility far greater than electron mobility in TII, which is p-type organic semiconductor. Among all hopping path, we find that the distance of face-to-face stacking in II is the shortest and the electron-transport electronic coupling V e is the largest, but II has not a largest anisotropic mobility, because the reorganization energy has a greater influence on the mobility than the electronic coupling. This work is helpful for designing ambipolar organic semiconductor materials with higher charge transport properties by introducing benzene ring and thiophene.

Molecular Assembly-Induced Charge Transfer for Programmable Functionalities

The donor–acceptor interface within molecular charge transfer (CT) solids plays a vital role in the hybridization of molecular orbitals to determine their carrier transport and electronic delocalization. In this study, we demonstrate molecular assembly-driven bilayer and crystalline solids, consisting of electron donor dibenzotetrathiafulvalene (DBTTF) and acceptor C60, in which interfacial engineering-induced CT degree control is a key parameter for tuning its optical, electronic, and magnetic performance. Compared to the DBTTF/C60 bilayer structure, the DBTTFC60 cocrystalline solids show a stronger degree of charge transfer for broad CT absorption and a large dielectric constant. In addition, the DBTTFC60 cocrystals exhibit distinct CT arrangement-driven anisotropic electron mobility and spin characteristics, which further enables the development of high-penetration and high-energy γ-ray photodetectors. The results presented in this paper provide a basis for the design and control of molecular charge tr...

Stable ultra-thin CdTe crystal: a robust direct gap semiconductor

Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be derived from its bulk counterpart. It is found that this ultra-thin crystal has an 8-atom primitive unit cell with considerable surface reconstructions. Dynamic stability of the structure is predicted based on its calculated vibrational spectrum. Electronic band structure calculations reveal that both electrons and holes in single layer CdTe possess anisotropic in-plane masses and mobilities. Moreover, we show that the ultra-thin CdTe has some interesting electromechanical features, such as strain-dependent anisotropic variation of the band gap value, and its rapid increase under perpendicular compression. The direct band gap semiconducting nature of the ultra-thin CdTe crystal remains unchanged under all types of applied strain. With a robust and moderate direct band gap, single-layer CdTe is a promising material for nanoscale strain dependent device applications.

Electronic transport anisotropy of 2D carriers in biaxial compressive strained germanium

The anisotropic nature of carrier mobility in simple cubic crystalline semiconductors, such as technologically important silicon and germanium, is well understood as a consequence of effective mass anisotropy arising from a change in band structure along non-identical surface crystal directions. In contrast to this, we show experimentally that this type of anisotropy is not the dominant contribution. Recent advances in epitaxial growth of high quality germanium enabled the appearance of high mobility 2D carriers suitable for such an experiment. A strong anisotropy of 2D carrier mobility, effective mass, quantum, and transport lifetime has been observed, through measurements of quantum phenomena at low temperatures, between the ⟨110⟩ and ⟨100⟩ in-plane crystallographic directions. These results have important consequences for electronic devices and sensor designs and suggest similar effects could be observed in technologically relevant and emerging materials such as SiGe, SiC, GeSn, GeSnSi, and C (Diamond).

Proximity Effect Induced Spin Injection in Phosphorene on Magnetic Insulator

Black phosphorus is a promising candidate for future nanoelectronics with a moderate electronic band gap and a high carrier mobility. Introducing the magnetism into black phosphorus will widely expand its application scope and may present a bright prospect in spintronic nanodevices. Here, we report our first-principles calculations of spin-polarized electronic structure of monolayer black phosphorus (phosphorene) adsorbed on a magnetic europium oxide (EuO) substrate. Effective spin injection into the phosphorene is realized by means of interaction with the nearby EuO(111) surface, i.e., proximity effect, which results in spin-polarized electrons in the 3p orbitals of phosphorene, with the spin polarization at Fermi level beyond 30%, together with an exchange-splitting energy of ∼0.184 eV for conduction-band minimum of the adsorbed phosphorene corresponding to an energy region where only one spin channel is conductive. The energy region of these exchange-splitting and spin-polarized band gaps of the adsorbed phosphorene can be effectively modulated by in-plane strain. Intrinsically high and anisotropic carrier mobilities at the conduction-band minimum of the phosphorene also become spin-polarized mainly due to spin polarization of deformation potentials and are not depressed significantly after the adsorption. These extraordinary properties would endow black phosphorus with great potentials in the future spintronic nanodevices.

Diverse carrier mobility of monolayer BNCx: a combined density functional theory and Boltzmann transport theory study

BNCx monolayer as a kind of two-dimensional material has numerous chemical atomic ratios and arrangements with different electronic structures. Via calculations on the basis of density functional theory and Boltzmann transport theory under deformation potential approximation, the band structures and carrier mobilities of BNCx (x = 1,2,3,4) nanosheets are systematically investigated. The calculated results show that BNC2-1 is a material with very small band gap (0.02 eV) among all the structures while other BNCx monolayers are semiconductors with band gap ranging from 0.51 eV to 1.32 eV. The carrier mobility of BNCx varies considerably from tens to millions of cm2 V−1 s−1. For BNC2-1, the hole mobility and electron mobility along both x and y directions can reach 105 orders of magnitude, which is similar to the carrier mobility of graphene. Besides, all studied BNCx monolayers obviously have anisotropic hole mobility and electron mobility. In particular, for semiconductor BNC4, its hole mobility along the y direction and electron mobility along the x direction unexpectedly reach 106 orders of magnitude, even higher than that of graphene. Our findings suggest that BNCx layered materials with the proper ratio and arrangement of carbon atoms will possess desirable charge transport properties, exhibiting potential applications in nanoelectronic devices.

Charge-transfer mobility and electrical conductivity of PANI as conjugated organic semiconductors.

The intramolecular charge transfer properties of a phenyl-end-capped aniline tetramer (ANIH) and a chloro-substituted derivative (ANICl) as organic semiconductors were theoretically studied through the first-principles calculation based on the Marcus-Hush theory. The reorganization energies, intermolecular electronic couplings, angular resolution anisotropic mobilities, and density of states of the two crystals were evaluated. The calculated results demonstrate that both ANIH and ANICl crystals show the higher electron transfer mobilities than the hole-transfer mobilities, which means that the two crystals should prefer to function as n-type organic semiconductors. Furthermore, the angle dependence mobilities of the two crystals show remarkable anisotropic character. The maximum mobility μmax of ANIH and ANICl crystals is 1.3893 and 0.0272 cm2 V-1 s-1, which appear at the orientation angles near 176°/356° and 119°/299° of a conducting channel on the a-b reference plane. It is synthetically evaluated that the ANIH crystal possesses relatively lower reorganization energy, higher electronic coupling, and electron transfer mobility, which means that the ANIH crystal may be the more ideal candidate as a high performance n-type organic semiconductor material. The systematic theoretical studies on organic crystals should be conducive to evaluating the charge-transport properties and designing higher performance organic semiconductor materials.