Defect-related hysteresis in nanotube-based nano-electromechanical systems

The electronic properties of multi-walled carbon nanotubes (MWCNTs) depend on the positions of their walls with respect to neighboring shells. This fact can enable several applications of MWCNTs as nano-electromechanical systems (NEMS). In this article, we report the findings of a first-principles study on the stability and dynamics of point defects in double-walled carbon nanotubes (DWCNTs) and their role in the response of the host systems under inter-tube displacement. Key defect-related effects, namely, sudden energy changes and hysteresis, are identified, and their relevance to a host of MWCNT-based NEMS is highlighted. The results also demonstrate the dependence of these effects on defect clustering and chirality of DWCNT shells

Introducing a nonvolatile N-type dopant drastically improves electron transport in polymer and small-molecule organic transistors

KGaA, Weinheim Molecular doping is a powerful yet challenging technique for enhancing charge transport in organic semiconductors (OSCs). While there is a wealth of research on p-type dopants, work on their n-type counterparts is comparatively limited. Here, reported is the previously unexplored n-dopant (12a,18a)-5,6,12,12a,13,18,18a,19-octahydro-5,6-dimethyl- 13,18[1′,2′]-benzenobisbenzimidazo [1,2-b:2′,1′-d]benzo[i][2.5]benzodiazo-cine potassium triflate adduct (DMBI-BDZC) and its application in organic thin-film transistors (OTFTs). Two different high electron mobility OSCs, namely, the polymer poly[[N,N′-bis(2-octyldodecyl)-naphthalene-1,4,5,8- bis(dicarboximide)-2,6-diyl]-alt-5,5′-(2′-bithiophene)] and a small-molecule naphthalene diimides fused with 2-(1,3-dithiol-2-ylidene)malononitrile groups (NDI-DTYM2) are used to study the effectiveness of DMBI-BDZC as a n-dopant. N-doping of both semiconductors results in OTFTs with improved electron mobility (up to 1.1 cm2 V−1 s−1), reduced threshold voltage and lower contact resistance. The impact of DMBI-BDZC incorporation is particularly evident in the temperature dependence of the electron transport, where a significant reduction in the activation energy due to trap deactivation is observed. Electron paramagnetic resonance measurements support the n-doping activity of DMBI-BDZC in both semiconductors. This finding is corroborated by density functional theory calculations, which highlights ground-state electron transfer as the main doping mechanism. The work highlights DMBI-BDZC as a promising n-type molecular dopant for OSCs and its application in OTFTs, solar cells, photodetectors, and thermoelectrics

First principle study of intrinsic defects in hexagonal tungsten carbide

The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use first-principles calculations to investigate the stability of point defects and their complexes in WC. Our calculation results confirm that the formation energies of carbon defects are much lower than that of tungsten defects. The outward relaxations around vacancy are found. Both interstitial carbon and interstitial tungsten atom prefer to occupy the carbon basal plane projection of octahedral interstitial site. The results of isolated carbon defect diffusion show that the carbon vacancy stay for a wide range of temperature because of extremely high diffusion barriers, while carbon interstitial migration is activated at lower temperatures for its considerable lower activation energy. These results provide evidence for the presumption that the 800K stage is attributed by the annealing out of carbon vacancies by long-range migration.Comment: Submitted to Journal of Nuclear Material

Addition of the lewis acid Zn(C6 F5 )2 enables organic transistors with a maximum hole mobility in excess of 20 cm2 V-1 s-1

Incorporating the molecular organic Lewis acid tris(pentafluorophenyl)borane [B(C6 F5 )3 ] into organic semiconductors has shown remarkable promise in recent years for controlling the operating characteristics and performance of various opto/electronic devices, including, light-emitting diodes, solar cells, and organic thin-film transistors (OTFTs). Despite the demonstrated potential, however, to date most of the work has been limited to B(C6 F5 )3 with the latter serving as the prototypical air-stable molecular Lewis acid system. Herein, the use of bis(pentafluorophenyl)zinc [Zn(C6 F5 )2 ] is reported as an alternative Lewis acid additive in high-hole-mobility OTFTs based on small-molecule:polymer blends comprising 2,7-dioctyl[1]benzothieno [3,2-b][1]benzothiophene and indacenodithiophene-benzothiadiazole. Systematic analysis of the materials and device characteristics supports the hypothesis that Zn(C6 F5 )2 acts simultaneously as a p-dopant and a microstructure modifier. It is proposed that it is the combination of these synergistic effects that leads to OTFTs with a maximum hole mobility value of 21.5 cm2 V-1 s-1 . The work not only highlights Zn(C6 F5 )2 as a promising new additive for next-generation optoelectronic devices, but also opens up new avenues in the search for high-mobility organic semiconductors

Temperature effect on low-k dielectric thin films studied by ERDA

Low-k dielectric materials are becoming increasingly interesting as alternative to SiO2 with device geometries shrinking beyond the 65 nm technology node. At elevated temperatures hydrogen migration becomes an important degradation mechanism for conductivity breakdown in semiconductor devices. The possibility of hydrogen release during the fabrication process is, therefore, of great interest in the understanding of device reliability. In this study, various low-k dielectric films were subjected to thermal annealing at temperatures that are generally used for device fabrication. Elastic recoil detection analysis (ERDA) was used to investigate compositional changes and hydrogen redistribution in thin films of plasma-enhanced tetraethylortho-silicate (PETEOS), phosphorus doped silicon glass (PSG), silicon nitride (SiN) and silicon oxynitride (SiON). Except for an initial hydrogen release from the surface region in films of PETEOS and PSG, the results indicate that the elemental composition of the films was stable for at least 2 hours at 450◦C

Using Two Compatible Donor Polymers Boosts the Efficiency of Ternary Organic Solar Cells to 17.7%

The use of ternary organic semiconducting blends is recognized as an effective strategy to boost the performance of polymer solar cells (PSCs) by increasing the photocurrent while minimizing voltage losses. Yet, the scarcity of suitable donors with a deep highest occupied molecular orbital (HOMO) level poses a challenge in extending this strategy to ternary systems based on two polymers. Here, we address this challenge by the synthesis of a new donor polymer (PM7-Si), which is akin to the well-known PM6 but has a deeper HOMO level. PM7-Si is utilized as the third component to enhance the performance of the best-in-class binary system of PM6:BTP-eC9, leading to simultaneous improvements in the efficiency (17.7%), open-circuit voltage (0.864 V), and fill factor (77.6%). These decisively enhanced features are attributed to the efficient carrier transport, improved stacking order, and morphology. Our results highlight the use of two polymer donors as a promising strategy toward high-performance ternary PSCs