Tuning conducting phases in C₃N/C₂N heterostructures: applications in thermoelectrics

MA Bazrafshan and F Khoeini and C Stampfl, JOURNAL OF MATERIALS CHEMISTRY C, 11, 14404-14412 (2023).

DOI: 10.1039/d3tc02518g

Due to quantum mechanical effects, nanoscale materials possess unusual and desirable properties. In this work, the electronic transport properties of four zigzag C3N/C2N hydrogen passivated heterostructures are investigated using density functional theory, including structures with varying C2N parts while maintaining an equal number of C3N components in nanoribbons with a width of 12 and 16 atoms. Our results show that the 12-C3N/C2N nanoribbon (N-C3NC2N-NR) is a metal, suggesting its use as an electrode material. The highest electronic conductance belongs to the 12-C3NC2N-NR, with just one C2N part. The highest Seebeck coefficient, with a value of 1.17 mV K-1, was achieved for the 12-C3NC2N-NR with a C2N part at the center of the ribbon's width for a chemical potential of 0.58 eV, and a temperature of 300 K. Moreover, the 16-C3NC2N-NR, which has two C2N parts, is a narrow bandgap semiconductor with a value of 0.186 eV. Two flat bands close to the Fermi energy are observed for this structure, indicating its potential for diverse applications in electronics and photonics. Metallic nanoribbons show that different orbitals of atoms can be engaged at the Fermi energy, suggesting different responses in sensing applications.

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