Theoretical calculations using a density functional theory (DFT) approach has been utilized to explore the structural, electronic, and optical properties of Ti₃C₂, Ti₃C₂T_x, T_x = NO, and its alloys with Group IIIA elements (Al, Ga, In, Tl) as electrode materials for supercapacitor devices. The results show good crystal stability and an increase in the metallic property of the functionalized/alloyed MXenes (Ti₃C₂NO, AlTi₃C₂NO, GaTi₃C₂NO, InTi₃C₂NO, and Tl Ti₃C₂NO) making them better candidates for application as electrode materials. The band structures of the studied compounds revealed a direct band interaction and a progressive increase in the overlap of the bands upon introducing the terminating group (NO) and when alloyed with Al, Ga, In, and Tl. The partial and total density of states of the studied compounds confirmed their metallic behaviour and conductivity. The spin-polarized band structures and spin-polarized DOS of the compounds studied have revealed their antiferromagnetic properties, while TlTi₃C₂NO showed an interesting non-collinear spin-polarized structure, which is indicative of a great Nerst effect. Our density of states calculations demonstrates a good interaction was formed in the valence orbitals of the studied compounds with a Fermi level of 0 eV, which is indicative of a good conductor and a metallic character. The quantum capacitance of the studied compounds (MXenes) revealed an improved QC upon surface functionalization and alloying with the obtained MXenes QC values as follows: Ti₃C₂ = 97.5 μF/cm², AlTi₃C₂NO = 141.8 μF/cm², InTi₃C₂NO = 142.5 μF/cm², and TlTi₃C₂NO = 100.5 μF/cm², which are good QC values for potential electrode materials, while GaTi₃C₂NO = 7.5 μF/cm². Our optical studies revealed the good interaction between the MXenes and electromagnetic waves. The MXenes exhibit good dielectric permeability, as the real parts Ꜫ_r(ω) of the dielectric function is ≥ 19. The imaginary parts Ꜫ_z(ω) of the dielectric function revealed peaks with intensity >100, which are indicative of inter-band transition.

使用密度泛函理论(DFT) 方法的理论计算已被用于探索 Ti ₃ C ₂、Ti ₃ C ₂ T _x、T _x  = NO 及其与第 IIIA 族元素的合金的结构、电子和光学性质 ( Al、Ga、In、Tl)作为超级电容器器件的电极材料。结果表明功能化/合金化 MXenes（Ti ₃ C ₂ NO、AlTi ₃ C ₂ NO、GaTi ₃ C ₂ NO、InTi ₃ C ₂ NO 和 Tl Ti）具有良好的晶体稳定性和金属性能的提高₃ C ₂ NO) 使它们成为电极材料应用的更好候选者。所研究化合物的能带结构表明，在引入端基 (NO) 以及与 Al、Ga、In 和 Tl 合金化时，能带之间存在直接相互作用，并且能带重叠逐渐增加。所研究化合物的部分和总态密度证实了它们的金属行为和导电性。所研究化合物的自旋极化带结构和自旋极化 DOS 揭示了它们的反铁磁性质，而 TlTi ₃ C ₂NO 显示出有趣的非共线自旋极化结构，这表明有很大的 Nerst 效应。我们的态密度计算表明，在费米能级为 0 eV 的研究化合物的价轨道中形成了良好的相互作用，这表明良好的导体和金属特性。所研究化合物 (MXenes) 的量子电容表明，在表面功能化和合金化后 QC 有所改善，所获得的 MXenes QC 值如下：Ti 3 _C 2 ₌  97.5 μF/cm ²，AlTi ₃ C ₂ NO = 141.8 μF/cm ² , InTi ₃ C ₂ NO = 142.5 μF/cm ² , TlTi ₃ C₂ NO = 100.5 μF/cm ²，这是潜在电极材料的良好 QC 值，而 GaTi ₃ C ₂ NO = 7.5 μF/cm ² 。我们的光学研究揭示了 MXenes 与电磁波之间的良好相互作用。MXenes 表现出良好的介电导率，因为介电函数的实部 Ꜫ _{r (ω) ≥ 19。介电函数的虚部 Ꜫ z} (ω) 显示强度 >100 的峰值，这表明带间过渡。