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Transport properties of doped zigzag graphene nanoribbons
摘要： Numerous studies on materials have driven the development of modern nanoelectronic devices. And research also shown that the integrated circuits have entered the era of the nanoelectronic scales from the scale of microelectronics. But the limitations of copper as a traditional connection, such as the resistivity increases a lot, further causing a lot of heat in the interconnect, have been highlighted. Therefore, we need new materials as the substitution of copper. The metallic properties exhibited by the zigzag graphene nanoribbons (ZGNRs) can be controlled by the edge states, doping and different widths of the nanoribbons. In this paper, we applied simulation to dope copper atom chains on ZGNRs. We found an energetic phenomenon that after doping the nanoribbons conductivity have increased significantly than the original. In addition, the transmission channels are mainly concentrated near the doping position, and the width used for transmission is greatly reduced after doping. It is expected to be used as an inter-connect application in nano-integrated circuits in the future.
关键词： Density functional theory,Interconnect,Electronic transport property,Non-equilibrium Green's function,Zigzag graphene nanoribbons,Doping
更新于2025-09-23 15:23:52
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(Bz) <sub/><i>n</i> </sub> and (VBz) <sub/><i>n</i> </sub> covalent functionalized MoS <sub/>2</sub> monolayer: electronic and transport properties
摘要： Inspired by Benzene (Bz) derivatives dramatically enhancing MoS2 monolayer electronic properties (ACS Nano. 2015, 9, 6018–6030), we have investigated electronic and transport properties of (Bz)n/MoS2 and (VBz)n/MoS2, which are designed by grafting (Bz)n and (VBz)n arrays onto 2D monolayer MoS2 (ML-MoS2), respectively, using density functional theory (DFT) and non-equilibrium Green’s function (NEGF) methods. ML-MoS2 provides a perfect substrate for grafting (Bz)n and (VBz)n arrays upon its surface as a result of stable covalent binding energy with -3.841 eV and -1.953 eV for (Bz)n/MoS2 and (VBz)n/MoS2 respectively. From the electronic properties, we can find that grafting (Bz)n onto the ML-MoS2 surface turns ML-MoS2 from typical semiconductor to metallic properties because four wide bands coupled by (Bz)n and MoS2 in (Bz)n/MoS2 show better delocalization in heterointerface, resulting to these bands across the Fermi level (Ef). Furthermore, the introduction of metal V. Transport properties of ML-MoS2, (Bz)n/MoS2 or (VBz)n/MoS2 for two-probe devices are all studied in zigzag and armchair direction. The ferromagnetic (VBz)n/MoS2 shows a spin polarized transport characteristic, spin-down state gives a higher conductivity than spin-up state. By comparison the zigzag direction is the preferential pathway for electron transport. Finally this work suggests that the novel (VBz)n nanowire grafted on MoS2 should have potential application in low-dimensional magnetic nanoelectronic devices.
关键词： (Bz)n/MoS2,(VBz)n/MoS2,covalent functionalized,electronic property,transport property
更新于2025-09-23 15:22:29
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Electronic structure and transport properties of graphene/h-BN controlled by boundary potential and magnetic field
摘要： We study the band structure of the lattice-matched graphene/h-BN bilayer system in the most stable configuration. An effective way to individually manipulate the edge state by the boundary potentials is proposed. It is shown that the boundary potential can not only shift and deform the edge bands, but also modify the energy gap. We also explore the transport properties of graphene/h-BN under a magnetic field. The boundary potential can change the distribution of the edge states, resulting in an interesting evolution of the quantized conductance.
关键词： energy gap,transport property,Lattice-matched graphene/h-BN,boundary potential
更新于2025-09-23 15:21:01
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Theoretical study on the charge transport properties of three series dicyanomethylene quinoidal thiophene derivatives
摘要： It is very important to analyse the most advantageous connection style for quinoidal thiophene derivatives, which are used in n-type organic semiconductor transport materials. In the present work, the charge transport properties of three series of quinoidal thiophene derivatives, oligothiophene (series A), thienothiophene (series B) and benzothiophene (series C), are systematically investigated by employing the full quantum charge transfer theory combined with kinetic Monte-Carlo simulation. The single crystal structures of the molecules we constructed were predicted using the USPEX program combined with density functional theory (DFT) and considering the dispersion corrected. Our theoretical results expounded that how the different connection styles, including oligo-, thieno-, benzo- thiophene in the quinoidal thiophenes derivatives, effectively tune their electronic structures, and revealed that how their intermolecular interactions affect the molecular packing patterns and hence their charge transport properties by symmetry-adapted perturbation theory (SAPT). In the meanwhile we also elucidated the role of end-cyano groups in noncovalent interactions. Furthermore, it is clarified that the quinoidal thiophene derivatives show excellent carrier transport properties due to their optimal molecular stacking motifs and larger electronic couplings besides low energy gap. In addition, our theoretical results demonstrate that quinoidal oligothiophene derivatives (n=3~5) with more thiophene rings will have ambipolar transport properties, quinoidal thienothiophene and benzothiophene derivatives should be promising alternatives as n-type OSC. When we focused only on the electronic transport properties in the three series of molecules, quinoidal benzothiophene derivatives are slightly better than quinoidal oligothiophene and thienothiophene derivatives.
关键词： Crystal structure prediction,Dicyanomethylene quinoidal thiophene,N-type and ambipolar organic semiconductors,Charge transport property,Intermolecular interactions
更新于2025-09-19 17:15:36
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Charge transport properties in organic D-A mixed-stack complexes based on corannulene and sumanene derivatives-a theoretical study
摘要： A series of corannulene and sumanene derivatives (C-series and S-series) has been designed as organic D-A mixed-stack cocrystal complexes. The intermolecular interaction energies, frontier molecular orbitals, super-exchange electronic coupling and visualization of the orbital overlap integrals have been investigated by means of DFT method. The molecular stacking configuration in the crystal was predicted by calculating the interaction potential energy. The super-exchange mechanism has been applied to study the charge transport properties. It can be predicted that the C-series D/A complexes have potential superiority of electron transport, especially for C/C-5F. Nevertheless, the S-series D/A complexes have intrinsic electron transport weakness. Our findings can provide a better understanding of the structure-property relationship of corannulenes and sumanenes as novel D-A mixed-stack cocrystal charge-transfer systems.
关键词： charge transport property,corannulene,DFT,sumanene,D-A mixed-stack cocrystal
更新于2025-09-19 17:15:36
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Unraveling the oxygen effect on the property of sputtered BaSnO3 thin films
摘要： The perovskite oxide BaSnO3 is a highly topical material for next-generation transparent conducting semiconductors. The foreign chemical doping strategy is largely used to realize the high conductivity in BaSnO3. Removal of oxygen in BaSnO3 is another route to get high conductivity but the oxygen vacancy-property relationships have not been realized completely, which is of fundamental importance for the future optoelectronic applications. Here we report how the oxygen vacancies in sputtered BaSnO3 films can be accounted for the structural and chemical environment, the transport phenomena, and the optoelectronic properties. Oxygen vacancies in BaSnO3 films cause the expansion of the unit cell along the out-of-plane direction, enhance the conductivity, transform the electronic transport mechanism from the thermal activation model to the variable-range hopping (VRH) model, and spawn the sub-band level-assisted photoconduction. The present work further strengthens our understanding of the oxygen effect on the physical properties in BaSnO3-based systems.
关键词： oxygen vacancy,transport property,transparent conductive oxide,BaSnO3,photo response,thin film
更新于2025-09-04 15:30:14