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Doping of Monolayer Transition Metal Dichalcogenides via Physisorption of Aromatic Solvent Molecules
摘要： Two-dimensional (2D) transition metal dichalcogenides (TMDs) recently emerged as novel materials displaying a wide variety of physico-chemical properties that render them unique scaffolds for high-performance (opto)electronics. The controlled physisorption of molecules on the TMD surface is a viable approach to tune their optical and electronic properties. Solvents, made of small aromatic molecules, are frequently employed for the cleaning of the 2D materials or as 'dispersant' for their chemical functionalization with larger (macro)molecules, without considering their potential key effect in locally modifying the characteristics of 2D materials. In this work, we demonstrate how the electronic and optical properties of mechanically exfoliated monolayer of MoS2 and WSe2 are modified when physically interacting with small aromatic molecules of common solvents. Low-temperature photoluminescence (PL) spectra recorded at 78 K revealed that physisorbed benzene derivatives could modulate the charge carrier density in monolayer TMDs, hence affecting the switching between neutral exciton and trion (charged exciton). By combining experimental evidences with DFT calculations, we confirm that charge transfer doping on TMDs depends not only on difference in chemical potential between molecules and 2D materials, but also on the thermodynamic stability of physisorption. Our results provide unambiguous evidence of the great potential of optical and electrical tuning of monolayer MoS2 and WSe2 by physisorption of small aromatic solvent molecules, which is highly relevant both for fundamental studies and more device applied purposes.
关键词： transition metal dichalcogenides,aromatic molecules,Density Functional Theory,doping,photoluminescence
更新于2025-09-23 15:22:29
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A roadmap for electronic grade 2D materials
摘要： Since their modern debut in 2004, 2-dimensional (2D) materials continue to exhibit scientific and industrial promise, providing a broad materials platform for scientific investigation, and development of nano- and atomic-scale devices. A significant focus of the last decade’s research in this field has been 2D semiconductors, whose electronic properties can be tuned through manipulation of dimensionality, substrate engineering, strain, and doping (Mak et al 2010 Phys. Rev. Lett. 105 136805; Zhang et al 2017 Sci. Rep. 7 16938; Conley et al 2013 Nano Lett. 13 3626–30; Li et al 2016 Adv. Mater. 28 8240–7; Rhodes et al 2017 Nano Lett. 17 1616–22; Gong et al 2014 Nano Lett. 14 442–9; Suh et al 2014 Nano Lett. 14 6976–82; Yoshida et al 2015 Sci. Rep. 5 14808). Molybdenum disulfide (MoS2) and tungsten diselenide (WSe2) have dominated recent interest for potential integration in electronic technologies, due to their intrinsic and tunable properties, atomic-scale thicknesses, and relative ease of stacking to create new and custom structures. However, to go ‘beyond the bench’, advances in large-scale, 2D layer synthesis and engineering must lead to ‘exfoliation-quality’ 2D layers at the wafer scale. This roadmap aims to address this grand challenge by identifying key technology drivers where 2D layers can have an impact, and to discuss synthesis and layer engineering for the realization of electronic-grade, 2D materials. We focus on three fundamental areas of research that must be heavily pursued in both experiment and computation to achieve high-quality materials for electronic and optoelectronic applications.
关键词： transition metal dichalcogenides,2D materials,grand challenges,technology drivers,2D electronics,synthesis,roadmap
更新于2025-09-23 15:22:29
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Effect of Transition Metal Oxide Doping (Cr, Co, V) in the Photocatalytic Activity of TiO2 for Congo Red Degradation under Visible Light
摘要： Comparative study of Cr, Co or V-doped TiO2 was carried out. The photocatalysts were synthesized via sol-gel method. The results indicated that the dopants of Cr, Co, and V induced anatase to rutile phase transition of TiO2 at different dopant amounts of 1, 4, 2 mol%, respectively. Besides that, the existence of dopant extended the absorption wavelength of TiO2 to visible light region, thus making it a visible-driven photocatalyst. The doped transition metal exhibited different oxidation states on the TiO2 surface. The prepared photocatalysts were tested over photodegradation of Congo Red. Amongst all, Cr-doped TiO2 (3 mol%) was the best photocatalyst attributed to the presence of 45% rutile phase, reduced band gap energy of 2.30 eV and formation of Cr6+, which acted as an electron scavenger to delay the hole-electron recombination.
关键词： photodegradation,congo red,transition metal oxide,Titania
更新于2025-09-23 15:22:29
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S-Type Negative Differential Resistance in Semiconducting Transition-Metal Dichalcogenides
摘要： Current-controlled (also known as “S-type”) negative differential resistance (NDR) is of crucial importance to many emerging applications including neuromorphic computing and high-density memristors integration. However, the experimental realization of S-type NDR based on conventional mechanisms poses demanding requirements on materials, which greatly limits their potential applications. Here, it is experimentally identified that semiconducting transition-metal dichalcogenides (TMDs) can host a bipolar S-type NDR devices. Theoretical simulations indicate that the origin of the NDR in these devices arises from a thermal feedback mechanism. Furthermore, the potential applications of TMD-based S-type NDR device in signal processing and neuromorphic electronics are demonstrated.
关键词： transition-metal dichalcogenides,signal processing,negative differential resistance,self-oscillating circuits,neuron spikes
更新于2025-09-23 15:22:29
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Impact of Defects on Electronic Properties of Heterostructures Constructed From Monolayers of Transition Metal Dichalcogenides
摘要： Electronic properties of heterostructures composed of two single molecular layers (monolayers) of MoS2, WS2, WSe2, and MoSe2 are ab initio simulated with an emphasis to the stacking peculiarities and an influence of point defects in their lattices. MoS2/MoSe2, MoS2/WS2, WS2/WSe2, and MoSe2/WSe2 heterostructures with the monolayers shifted like in the bulk material have been found to behave like semiconductors with the energy gaps of 0.88, 1.25, 1.06, and 1.07 eV, respectively. Such heterostructures possess indirect gaps in contrast to individual monolayers, while direct-gap character is preserved in two layer stacking variants in WS2/WSe2 heterostructures and in MoS2/MoSe2 heterostructure with mirror stacking of the monolayers. Vacancies and Te atoms substituting other chalcogen atoms reduce the band gaps. The calculated orbital compositions of first direct band gap transitions in the defect-free heterostructures and those with the point defects have demonstrated d-electrons of Mo or W atoms to be mainly involved in the transitions.
关键词： defects,two-dimensional crystals,transition metal dichalcogenides,heterostructures,electronic structure
更新于2025-09-23 15:22:29
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Electronic and Magnetic Properties of Transition-Metal-Doped WS? Monolayer; First-Principles Investigations
摘要： The electronic structures and magnetic properties of the transition-metal (TM)-doped WS2 monolayers are investigated by using the first-principles calculations within the density functional theory. The W atoms of the pristine WS2 monolayer are partially replaced by the 3d TMs of Mn, Fe, Co, and Cu with the impurity concentration of about 4%. For the uniformly distributed doping, the ferromagnetic phases are found to be stabilized with the total spin magnetic moments of 1.00, 2.00, 3.00, and 1.00 μB for the Mn-, Fe-, Co-, and Cu-doping, respectively, where not only the spin moments of the TM dopants but also the induced spin moments of the W and S atoms contribute significantly depending on the dopant type as well as on the relaxation. All systems are found to be half-metallic with the spin gap of 0.10–0.53 eV. Among them, the biggest spin gap is found for the doping of Co which is the ingredient of the well-known half-metallic Heusler alloys. When the TM dopants were brought closer keeping the same impurity concentration, the preference of the substitutional doping site and the magnetic phase is changed sensitively depending on the type of doping and the interatomic distance between the TM dopants.
关键词： spin density,transition-metal (TM) dopant,Magnetic state,WS2 monolayer.
更新于2025-09-23 15:22:29
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Sb <sub/>2</sub> Te <sub/>3</sub> growth study reveals: Formation of Nanoscale Charge Carrier Domains Is an Intrinsic Feature Relevant for Electronic Applications
摘要： Sb2Te3 exhibits a plethora of fundamentally relevant electronic phenomena enabling electronic phase change memory cells, thermoelectric devices and three-dimensional topological insulator structures. Thus, the controlled growth of nanostructures and thin films with well-defined electronic properties is of uttermost importance. Previously, our group observed symmetric infrared domains in hexagonal Sb2Te3 nanoplatelets from a solvothermal chemical synthesis. The relative optical contrast observed was indirectly linked to the formation of regions with different defect densities (charge carrier concentrations). This raises two major questions, which we answer in this study: Is the domain formation restricted to the specific platelet growth process? No! Do the infrared spectra of both domains really follow a ‘Drude-like’ free charge carrier response? Yes! By controlling the initial water concentration, we promote the growth of the nanoplatelets in c-direction and tune the morphology from platelet-like to octahedra-like. Although the growth mode changes from spiral growth to layer-by-layer, similar infrared domains are identified using scattering-type scanning near-field optical microscopy (s-SNOM). Furthermore, we also reproduced the formation of symmetric infrared domains in thin, high quality crystalline films grown using molecular beam epitaxy (MBE). Normalized infrared near-field spectra of smaller Sb2Te3 nanoparticles reveal a relative shift of the plasma frequency in both domains. These findings demonstrate that the formation of domains with different charge carrier properties is an intrinsic material property of Sb2Te3 and might strongly influence all of its electronic applications.
关键词： infrared near-field microscopy,Antimony telluride,domain formation,van der Waals materials,transition metal dichalcogenides,epitaxial growth
更新于2025-09-23 15:21:21
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Electrochromism: a fascinating branch of electrochemistry
摘要： This lecture on electrochromism and electrochromic devices starts with a short introduction to the field. This is followed by an overview of the different classes of electrochromic materials, in which each class is illustrated by some typical examples. The third part deals with some basic parameters to assess electrochromic compounds and devices. After this, we discuss the different types of electrochromic devices or elements, again always illustrated by some examples. Manufacturing considerations and real-world practical application examples of electrochromics are the topics of the last two parts of this lecture.
关键词： Electrochromic devices,Transition metal oxides,Electrochromism,Conducting polymers,Smart windows
更新于2025-09-23 15:21:21
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Selective Transfer of Rotationally Commensurate MoS <sub/>2</sub> from an Epitaxially Grown van der Waals Heterostructure
摘要： Large-scale synthesis of high quality two-dimensional (2D) semiconductors are critical for their incorporation in emerging electronic and optoelectronic technologies. In particular, chemical vapor deposition (CVD) of transition metal dichalcogenides (TMDs) via van der Waals epitaxy on epitaxial graphene (EG) leads to rotationally commensurate TMDs in contrast to randomly aligned TMDs grown on amorphous oxide substrates. However, the interlayer coupling between TMDs and EG hinders the investigation and utilization of the intrinsic electronic properties of the resulting TMDs, thus requiring their isolation from the EG growth substrate. To address this issue, we report here a technique for selectively transferring monolayer molybdenum disulfide (MoS2) from CVD-grown MoS2-EG van der Waals heterojunctions using copper (Cu) adhesion layers. The choice of Cu as the adhesion layer is motivated by density functional theory calculations that predict the preferential binding of monolayer MoS2 to Cu in contrast to graphene. Atomic force microscopy and optical spectroscopy confirm the large-scale transfer of rotationally commensurate MoS2 onto SiO2/Si substrates without cracks, wrinkles, or residues. Furthermore, the transferred MoS2 shows high performance in field-effect transistors with mobilities up to 30 cm2/Vs and on/off ratios up to 106 at room temperature. This transfer technique can likely be generalized to other TMDs and related 2D materials grown on EG, thus offering a broad range of benefits in nanoelectronic, optoelectronic, and photonic applications.
关键词： molybdenum disulfide,van der Waals epitaxy,two-dimensional semiconductors,field-effect transistors,copper adhesion layers,transition metal dichalcogenides,chemical vapor deposition
更新于2025-09-23 15:21:21
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Flexoelectricity in Monolayer Transition Metal Dichalcogenides
摘要： Flexoelectricity, the coupling effect of the strain gradient and charge polarization, is an important route to tune electronic properties of low-dimensional materials. Here our extensive first-principles calculations reveal that structural wrinkling and corrugation will cause significant flexoelectricity in transition metal dichalcogenide (TMD) monolayers. The flexoelectricity is induced by the strain gradients created along the finite thickness of the wrinkled TMD monolayers and becomes more dominant in determining out-of-plane polarizations with decreasing wavelengths of the TMD wrinkles. According to the first-principles calculations and whole structural symmetry, a theoretical model is developed to describe the total out-of-plane polarizations and flexoelectric effect of the wrinkled TMD monolayers. The unveiled flexoelectricity in monolayer TMDs highlights a potential for their application in energy conversion devices.
关键词： energy conversion,monolayer,strain gradient,flexoelectricity,polarization,transition metal dichalcogenides
更新于2025-09-23 15:21:21