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 PB_1-2, PN_1-2 and PBN_1-15 for E⊥ and E|| polarization; (v) high electronic anisotropy for PBN_1-15; (vi) PBN_1-15- and PB_1-3-/PN_1-3 present plasmonic frequencies in IR/VIS region which use polaritons (photon-electron interaction) to transmit electronic and optical signals simultaneously.

对二维碳材料的掺杂和氢化（功能化）效应是有前景的，可以改善或调整应用的结构、光学、电子和传输特性。在这项工作中，我们使用第一性原理计算和非平衡格林函数在基于未掺杂、氢化 (H) 或纳米带、掺杂硼 (B)、氮 (N) 或两者 (BN) 并旋转的系统中_{研究这些特性(⊥) 高对称点 (S 1}、S ₂和 S _{3 )}处的五六角晶石 (P) 晶胞。共有 23 个模型系统被认为是 3 PB、3 PN、15 PBN、1 P 和 1 PH。由于旋转配置，研究的系统数量增加了一倍。结果表明：( i_{) S 1}、S ₂和 S ₃的旋转、氢化和掺杂保持金属特性并强烈影响电行为，从而改善电化学性能；( ii ) P 和 PH 系统对边缘电导率的影响很小；( iii ) 电流（电导）在 S ₁处表现出负微分电阻 (NDR)，在 S _{3处呈现平稳状态，}这使得它们有望用作谐振隧道二极管(RTD) 和场效应晶体管 (FET)；( iv )与 PB _1-2、 PN _1-2相比， PB ₃和 PN _{3表现出优异（高）的光学性能}E⊥ 和 E|| 的PBN _1-15 极化; ( v ) PBN _1-15的高电子各向异性；( vi ) PBN _1-15 - 和 PB _1-3 -/PN _1-3在 IR/VIS 区域呈现等离子体频率，它们使用极化子（光子-电子相互作用）同时传输电子和光学信号。