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Bandgap Tuning of C3N monolayer: A First-Principles Study
摘要： The newly found graphene-like material C3N exhibits great potential in a variety of important applications, due to its unique topological and electronic structures. To extend the utilization, a crucial challenge is to make its intrinsic bandgap (1.03 eV) tunable. Here we performed first-principles calculations to investigate the band structure variations of C3N monolayer under various surface modification treatments, including defect engineering, surface decoration and substitutional doping. Results show that those treatments can induce impurity states, orbital rehybridization, and n- or p-type doping simultaneously, and therefore enable effective band structure adjustment. Importantly, some linear relationships between the bandgap and doping concentration are revealed, paving the way for precise control of C3N bandgap.
关键词： Bandgap tuning,substitutional doping,defect engineering,surface decoration,g-C3N
更新于2025-09-23 15:23:52
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Two-dimensional phosphorene/C3N p-n heterostructure: Effect of contact type on electronic and optical properties
摘要： p-n heterostructure (HTS) is a fundamental component for high-performance electronic and optoelectronic device. Vertical stacking through van der Waals (vdW) force is emerging as a feasible technique to construct p-n HTS. Herein, we designed a novel kind of direct-bandgap C3N monolayer, via adjusting the arrangement of C and N atoms in C3N hexagonal cell. On the basis of the density functional theory combined with the non-equilibrium Green’s function method, we built two-dimensional vdW-contact phosphorene (BP)/C3N p-n HTS, and analyzed its electronic and optical properties in comparison with the inplane-jointed ones. The strong charge transfer between BP and C3N segments results in a wide bandgap of 0.48 eV for joint-contact type BP/C3N HTS, whereas the effective interlayer coupling in vdW-contact type leads to an improved light adsorption as compared to the isolated C3N monolayer. By fabricating dual-gated BP/C3N HTS field-effect transistors (FETs), the dynamic transport behaviors demonstrated that the band bending under a lower threshold voltage makes band-to-band tunneling possible for vdW-contact type. Our work suggests that vdW-contact type is superior to joint-contact type in constructing p-n HTS for high-performance electronic and optoelectronic devices.
关键词： C3N,phosphorene,band bending,band-to-band tunneling,covalent joint,van der Waals
更新于2025-09-10 09:29:36