Using first-principles calculations and deformation potential theory, we investigate the intrinsic carrier mobility (μ) of monolayer MoS2 sheet and nanoribbons. In contrast to the dramatic ...deterioration of μ in graphene upon forming nanoribbons, the magnitude of μ in armchair MoS2 nanoribbons is comparable to its sheet counterpart, albeit oscillating with ribbon width. Surprisingly, a room-temperature transport polarity reversal is observed with μ of hole (h) and electron (e) being 200.52 (h) and 72.16 (e) cm2 V–1 s–1 in sheet, and 49.72 (h) and 190.89 (e) cm2 V–1 s–1 in 4 nm nanoribbon. The high and robust μ and its polarity reversal are attributable to the different characteristics of edge states inherent in MoS2 nanoribbons. Our study suggests that width reduction together with edge engineering provide a promising route for improving the transport properties of MoS2 nanostructures.
The ability of a loop to generate a certain moment/force ratio (M/F ratio) can achieve the desired tooth movement in orthodontics. The present study aimed to investigate the effects of elastic ...modulus, cross-sectional dimensions, loop configuration geometry dimensions, and activation force on the generated M/F ratio of vertical, L- and T-loops.
A total of 120 three-dimensional loop models were constructed with the Solidworks 2017 software and used for simulating loop activation with the Abaqus 6.14 software. Six vertical loop variations, 9 L-loop variations, and 9 T-loop variations were evaluated. In each group, only one parameter was variable loop height, ring radius, leg length, leg step distance, legs distance, upper length, different archwire materials (elastic modulus), cross-sectional dimension, and activation force.
The simulation results of the displacement and von Mises stress of each loop were investigated. The maximum displacement in the height direction was recorded to calculate the M/F ratio. The quantitative change trends in the generated M/F ratio of the loops with respect to various variables were established.
Increasing the loop height can increase the M/F ratio of the loop. This increasing trend is, especially, much more significant in T-loops compared with vertical loops and L-loops. In vertical loops, increasing the ring radius is much more effective than increasing the loop height to increase the M/F ratio of the loop. Compared with SS, TMA archwire loops can generate a higher M/F ratio due to its lower elastic modulus. Loops with a small cross-sectional area and high activation force can generate a high M/F ratio. The introduction of a leg step to loops does not increase the M/F ratio of loops.
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we ...investigate the structural and electronic properties of two heterostructures, graphene/phosphorene (G/BP) and hexagonal boron nitride/phosphorene (BN/BP). We found that the interlayer distance, binding energy, and charge transfer in G/BP and BN/BP are similar. Interlayer noncovalent bonding is predicted due to the weak coupling between the p z orbital of BP and the π orbital of graphene and BN. A small amount of electron transfer from graphene and BN, scaling with the vertical strain, renders BP slightly n-doped for both heterostructures. Several attractive characteristics of BP, including direct band gap and linear dichroism, are preserved. However, a large redistribution of electrostatic potential across the interface is observed, which may significantly renormalize the carrier dynamics and affect the excitonic behavior of BP. Our work suggests that graphene and BN can be used not only as an effective capping layer to protect BP from its structural and chemical degradation while still maintaining its major electronic characteristics but also as an active layer to tune the carrier dynamics and optical properties of BP.
First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their energetics, charge ...transfer, and magnetic moment are evaluated on the basis of dispersion-corrected density functional theory. Our calculations reveal that CO, H2, H2O, and NH3 molecules act as a weak donor, whereas O2 and NO2 act as a strong acceptor. While the NO molecule donates electrons to graphene, it receives electrons from phosphorene. Among all the investigated molecules, NO2 has the strongest interaction through hybridizing its frontier orbitals with the 3p orbital of phosphorene. The nontrivial and distinct charge transfer occurring between phosphorene and these physisorbed molecules not only renders phosphorene promising for application as a gas sensor but also provides an effective route for modulating the polarity and density of carriers in phosphorene. In addition, the intermediate binding energy of hydrogen molecules on phosphorene implies stable hydrogen storage at ambient conditions and subsequent facile release.
Using first-principles calculations and the nonequilibrium Green’s function method, we investigate ballistic thermal transport in two-dimensional monolayer phosphorene sheet. A significant ...crystallographic orientation dependence of thermal conductance is observed, with room temperature thermal conductance along zigzag direction being 40% higher than that along armchair direction. Furthermore, we find that the thermal conductance anisotropy with the orientation can be tuned by applying strain. In particular, the zigzag-oriented thermal conductance is enhanced when a zigzag-oriented strain is applied but decreases when an armchair-oriented strain is applied; whereas the armchair-oriented thermal conductance always decreases when either a zigzag- or an armchair-oriented strain is applied. The present work suggests that the remarkable thermal transport anisotropy and its strain-modulated effect in single-layer phosphorene may be used for thermal management in phosphorene-based electronics and optoelectronic devices.
Molecularly soft organic-inorganic hybrid perovskites are susceptible to dynamic instabilities of the lattice called octahedral tilt, which directly impacts their carrier transport and exciton-phonon ...coupling. Although the structural phase transitions associated with octahedral tilt has been extensively studied in 3D hybrid halide perovskites, its impact in hybrid 2D perovskites is not well understood. Here, we used scanning tunneling microscopy (STM) to directly visualize surface octahedral tilt in freshly exfoliated 2D Ruddlesden-Popper perovskites (RPPs) across the homologous series, whereby the steric hindrance imposed by long organic cations is unlocked by exfoliation. The experimentally determined octahedral tilts from n = 1 to n = 4 RPPs from STM images are found to agree very well with out-of-plane surface octahedral tilts predicted by density functional theory calculations. The surface-enhanced octahedral tilt is correlated to excitonic redshift observed in photoluminescence (PL), and it enhances inversion asymmetry normal to the direction of quantum well and promotes Rashba spin splitting for n > 1.
Stretchable optoelectronic materials are essential for applications in wearable electronics, human-machine interfaces and soft robots. However, intrinsically stretchable optoelectronic devices such ...as light-emitting capacitors usually require high driving alternating voltages and excitation frequencies to achieve sufficient luminance in ambient lighting conditions. Here, we present a healable, low-field illuminating optoelectronic stretchable (HELIOS) device by introducing a transparent, high permittivity polymeric dielectric material. The HELIOS device turns on at an alternating voltage of 23 V and a frequency below 1 kHz, safe operating conditions for human-machine interactions. We achieved a brightness of 1,460 cd m
at 2.5 V µm
with stable illumination demonstrated up to a maximum of 800% strain. The materials also self-healed mechanically and electronically from punctures or when severed. We further demonstrate various HELIOS light-emitting capacitor devices in environment sensing using optical feedback. Moreover, our devices can be powered wirelessly, potentially enabling applications for untethered damage-resilient soft robots.
Using first-principles calculations, we investigate the effect of molecular doping and sulfur vacancy on the electronic properties and charge modulation of monolayer MoS2. It is found that ...tetrathiafulvalene and dimethyl-p-phenylenediamine molecules are effective donors, whereas tetracyanoethylene (TCNE) and tetracyanoquinodimethane (TCNQ) are effective acceptors, and all these molecules are able to shift the work function of MoS2. For MoS2 containing sulfur vacancies, these molecules are able to change the position of the defect levels within the band gap and modulate the carrier density around the defect center. Charge transfer analysis shows that TCNE and TCNQ induce a free-carrier depletion of the defect states, which is beneficial for the suppression of the nonradiative trionic decay and a higher excitonic efficiency due to a decrease in the screening of excitons. Furthermore, the effects of molecular adsorption on Seebeck coefficient of MoS2 are also explored. Our work suggests that an enhanced excitonic efficiency of MoS2 may be achieved via proper defect engineering and molecular doping arising from the charge density modulation and charge screening.
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