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    Simulation and Optimization Characteristic of Novel MoS<sub>2</sub>/c-Si HIT Solar Cell
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    Abstract:
    Monolayer MoS2 has excellent optoelectronic properties, which is a potential material for solar cell. Though MoS2/c-Si heterojunction solar cell has been researched by many groups, little study of MoS2/c-Si solar cell physics is reported. In this paper, MoS2/c-Si heterojunction solar cells have been designed and optimized by AFORS-HET simulation program. The various factors affecting the performance of the cells were studied in details using TCO/n-type MoS2/i-layer/p-type c-Si/BSF/Al structure. Due to the important role of intrinsic layer in HIT solar cell, the effect of different intrinsic layers including a-Si:H, nc-Si:H, a-SiGe:H, on the performance of TCO/n-type MoS2/i-layer/p-type c-Si/Al cell, was studied in this paper. The results show that the TCO/n-type MoS2/i-layer/p-type c-Si/Al cell has the highest efficiency with a-SiGe:H as intrinsic layer, efficiency up to 21.85%. The back surface field effects on the properties of solar cells were studied with p + μc-Si and Al as BSF layers. And the effect of various factors such as thickness and band gap of intrinsic layer, thickness of MoS2, density of defect state and the energy band offset of MoS2/c-Si interface of TCO/n-type MoS2/i-layer nc-Si:H/p-type c-Si/Al cells, on the characteristics of solar cells, have been discussed for this kind of MoS2 heterojunction cells. The optimal solar cell with structure of TCO/n-type MoS2/i-type nc-Si:H/p-type c-Si/BSF/Al, has the best efficiency of 27.22%.
    Mixed monolayers consisting of 4-fluorobenzenethiolate and 1-octadecanethiolate on Au surfaces were formed by immersing in an ethanol solution of 4-fluorobenzenethiol (FBT), and subsequently by immersing in that of 1-octadecanethiol (ODT). To obtain systematically a mixed monolayer, the formation of FBT- and ODT-monolayers was investigated with respect to the reaction time and concentration of the solution. The monolayer formed on a Au surface was evaluated based on the work function, the water contact angle, and the X-ray photoelectron spectroscopy (XPS) spectra measured. The XPS measurement of substrates prepared for formation of a mixed monolayer exhibited F 1s and C 1s spectra supporting the presence of a mixed monolayer consisting of 4-fluorobenezenethiolate and 1-octadecanethiolate.
    Self-assembled monolayer
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    Abstract Metal-free halide materials have garnered significant attention. However, because of their large band gap, current metal-free materials are not suitable as solar cell absorbers. A metal-free semiconductor, DMEDA·I 6 , with a narrow band gap (∼1.36 eV) and strong light absorption, is a promising candidate for solar cell absorbers. Using the first-principles calculation method, a systematic investigation was conducted on the photovoltaic properties of DMEDA·I 6 , including electronic properties, variation trend of the band gap under strain, defect physics, and band alignments of solar cell interfaces. It was found that DMEDA·I 6 crystallized in a one-dimensional I chain with alternating long and short I–I bond lengths. Although both the valence band maximum and conduction band minimum of DMEDA·I 6 are derived from the I p states, their compositions are distinguishable owing to the abnormal I–I bond arrangement. The band gap of DMEDA·I 6 increases when the lattice volume expands, which is similar to that of the popular lead-based perovskites and opposite to that of the conventional zincblende semiconductors. Among the intrinsic defects, only defect V I can produce a deep defect level in the band gap. The formation of V I can be suppressed under the I-rich preparation conditions; thus, I rich condition is proposed when preparing DMEDA·I 6 solar cell absorbers. Commonly used hole transportation materials are suitable for DMEDA·I 6 -based solar cells, whereas electron transport materials (ETMs) with a lower lowest unoccupied molecular orbital than commonly used ETMs should be used.
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    The electrostatic binding and metal coordination between metal ions and Langmuir monolayers or LB films are discussed, and their effects on the monolayer 2D structure and related phase behavior are analyzed. The interfacial recognition and sensing for metal ions by Langmuir monolayers are also shown. Langmuir monolayers and LB films as 2D template to induce the 2D-oriented crystal growth via metal/monolayer binding is especially demonstrated. The abnormal catalytic characteristics, the functions and devices of metal-incorporated Langmuir monolayers and LB films are displayed by some examples. The review also shows the application of metal-chelating lipid monolayers on the interfacial study of bio-macromolecules. The review suggests the great roles of metal/monolayer binding in alternating monolayer structures and the assembly of functional metal complexes.
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    The molecular interactions of monolayers composed of cyclic and linear forms of surfactins (SFs) were evaluated through atomic force microscopy (AFM) together with a Langmuir monolayer technique. The surface pressure (π)-area per molecule (A) isotherm of a pure cyclic surfactin (CSF) monolayer exhibited a liquid expanded (Le) monolayer, while that of a pure linear surfactin (LSF) monolayer exhibited a liquid condensed (Lc) monolayer, demonstrating that the CSFs are in a rather loose molecular packing state owing to its bulky heptapeptide ring. The plots of the mean area per molecule of the CSF/LSF monolayers were well fitted to the ideal curves, suggesting that ideal mixing occurs, or that the two components are immiscible in a monolayer. The AFM images of the CSF/LSF monolayers transferred at 25 mN/m gave phase-separated microdomain structures, indicating that the CSFs and LSFs are almost immiscible and separated into a CSF-rich and LSF-rich phases, as suggested from the analysis of the mean area per molecule of the monolayers. Our results clearly demonstrated that the cleavage of the cyclic heptapeptide headgroup of CSF drastically changes its molecular packing state in a monolayer and that AFM observation combined with the Langmuir monolayer technique is quite useful to explore the manner of self-assembly of a binary system of microbial products such as CSFs and LSFs.
    Surface pressure
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