Physics Properties of undoped, hydrogenated, doped and rotated pentahexoctite systems

What is it about?

In 2014, a new 2D structure, denoted pentahexoctite (P) was proposed by Sharma et al., with a cubic unit cell containing 8 atoms, presented metallic features. It can form a structure that contains rings with 5-6-8 carbons. The asymmetry of the lattice (90° rotated to the plane axis) leads to electronic anisotropy, which can modify the transport properties.

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Photo by Terry Vlisidis on Unsplash

Photo by Terry Vlisidis on Unsplash

Why is it important?

The doping and hydrogenation (functionalization) effect on 2D carbon materials is promising, improving or tuning the structural, optical, electronic, and transport properties for applications. In this work we investigate these properties using first-principles calculations and Non-Equilibrium Green's functions in systems based on undoped, hydrogenated (H) or nanoribbon, doped with boron (B), nitrogen (N) or both (BN), and rotated (⊥) pentahexoctite (P) unit cell at high symmetry points (S1, S2, and S3). A total of 23 model systems were considered being 3 PB, 3 PN, 15 PBN, 1 P, and 1 PH. The number of systems studied was doubled due to rotated configurations. The results showed that: (i) rotation, hydrogenation and doping at S1, S2, and S3 maintain the metallic character and strongly affect the electrical behavior, improving electrochemical performance; (ii) there is a low influence on the edge conductivity for P and PH systems; (iii) the current (conductance) exhibits negative differential resistance (NDR) at S1 and plateaus at S3 what makes them promising as resonant tunnel diode (RTD) and field effect transistor (FET); (iv) PB3 and PN3 exhibited excellent (high) optical properties compared to PB1-2, PN1-2 and PBN1-15 for E⊥ and E|| polarization; (v) high electronic anisotropy for PBN1-15; (vi) PBN1-15- and PB1-3-/PN1-3 present plasmonic frequencies in IR/VIS region which use polaritons (photon-electron interaction) to transmit electronic and optical signals simultaneously.

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