Nanoscale, Год журнала: 2023, Номер 15(22), С. 9843 - 9863

Опубликована: Янв. 1, 2023

The exotic physicochemical properties of TM atom (3d, 4d, and 5d) embedded g-C4N3 as a novel class 2D monolayers were systematically investigated through hierarchical high-throughput screening combined with spin-polarized first-principles calculations. After several rounds efficient screening, 18 types TM2@g-C4N3 substrate in large cavities on both sides asymmetrical mode have been obtained. effects transition metal permutation biaxial strain the magnetic, electronic, optical comprehensively deeply analyzed. By anchoring different atoms, various magnetic states including ferromagnetism (FM), antiferromagnetism (AFM), nonmagnetism (NM) can be Curie temperatures Co2@ Zr2@g-C4N3 are substantially improved up to 305 K 245 by applying -8% -12% compression strains, respectively. This makes them promising candidates for low-dimensional spintronic device applications at or close room temperature. Additionally, rich electronic (metal, semiconductor, half-metal) realized strains diverse permutations. Interestingly, monolayer undergoes FM semiconductor → half-metal AFM under from 10%. Notably, embedding atoms dramatically enhances visible light absorption compared bare g-C4N3. Excitingly, power conversion efficiency Pt2@g-C4N3/BN heterojunction high 20.20%, which has great potential solar cell applications. multifunctional materials provides candidate platform develop circumstances is expected prepared future.

Язык: Английский