مهدي شيرازي نيا

The development of heterojunctions and heterostructures composed of diverse materials demonstrates remarkable potential through the combination of their structural layers. In this thesis, the electronic properties of selected MXenes (Ti2C, Zr2C, Sc2C), terminated with oxygen and fluorine (Ti2CO2, Zr2CO2, Sc2CF2), and Borophene are initially investigated. These two-dimensional materials are then cut into nanoribbons of various widths in both Armchair and Zigzag edges, and the findings and eva‎luations derived from density functional theory for these one-dimensional materials are presented. For MXene nanoribbons, no band gaps are observed in those with Zigzag edges, except for widths of 9, 12, and 15. Conversely, band gaps appear in MXene nanoribbons with Armchair edges. It is also discovered that all selected Striped Borophene nanoribbons are metallic. Finally, for the first time, a computational analysis of the electronic properties of vertical heterojunctions of MXene nanoribbons terminated with oxygen and fluorine (Ti2CO2, Zr2CO2, Sc2CF2) and Striped Borophene nanoribbons is performed. The significant thermodynamic stability of these heterojunctions is demonstrated by the very low lattice mismatch in the periodic direction and negative formation energies. The conducted research shows that all selected heterojunction samples exhibit metallic behavior. Moreover, significant changes in total magnetization are observed when electric fields of various directions and amplitudes are applied to the heterojunction samples. These findings offer promising pathways for enhancing and controlling electrically tunable antiferromagnetism, as well as advancing spintronic devices. Additionally, they hold potential for innovation in new memory devices and sensors.

نانونوار , مكسين , بروفين , پيوندگاه ناهمگون , خواص الكترونيكي , نظريه تابعي چگالي

Nanoribbon , Mxene , Borophene , Heterojunction , Electronic properties , DFT

Mahdi shirazinia

Edris Faizabadi