Single atom intercalation in 2D triazine-based (g-C6N6) and boroxine-based (B6O6) porous covalent organic framework bilayers and heterostructures DOI Creative Commons
M. Alihosseini, M. Neek-Amal

Journal of Applied Physics, Journal Year: 2024, Volume and Issue: 135(24)

Published: June 25, 2024

Covalent organic frameworks (COFs) are new class of porous materials with tunable pore size and low weight density, demonstrating remarkable potential applications in gas storage, separation, catalysis. The inherent periodic porosity COF monolayers (MLs) establishes anchoring sites for single atoms. Using first-principles calculations, we study the structural electronic properties atom-embedded C6N6 B6O6 MLs. Subsequently, intercalation atoms between bilayers (BLs) their heterostructure (HTS) investigated. Our findings show significant effects embedded on parameters host material. Notably, Li atom anchors within region ML without forming bonds, while it two σ bonds O ML. Cs forms six both MLs resides layers BLs. In HTS, N layer, positioning middle layers. Calculations reveal that induce a red shift energy, leading to semiconductor–metal transition. Conversely, insertion an F induces blue creating midgap state at Fermi energy.

Language: Английский

Advances in 2D heterostructures for quantum computing applications: A review DOI
Aminul Islam, Safiullah Khan,

Juhi Jannat Mim

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 113980 - 113980

Published: Jan. 1, 2025

Language: Английский

Citations

0
Covalent Organic Framework (COF)—Topical Game Changer for Polymeric Nanocomposites DOI
Ayesha Kausar

Polymer-Plastics Technology and Materials, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 32

Published: April 10, 2025

Language: Английский

Citations

0
Single atom intercalation in 2D triazine-based (g-C6N6) and boroxine-based (B6O6) porous covalent organic framework bilayers and heterostructures DOI Creative Commons
M. Alihosseini, M. Neek-Amal

Journal of Applied Physics, Journal Year: 2024, Volume and Issue: 135(24)

Published: June 25, 2024

Covalent organic frameworks (COFs) are new class of porous materials with tunable pore size and low weight density, demonstrating remarkable potential applications in gas storage, separation, catalysis. The inherent periodic porosity COF monolayers (MLs) establishes anchoring sites for single atoms. Using first-principles calculations, we study the structural electronic properties atom-embedded C6N6 B6O6 MLs. Subsequently, intercalation atoms between bilayers (BLs) their heterostructure (HTS) investigated. Our findings show significant effects embedded on parameters host material. Notably, Li atom anchors within region ML without forming bonds, while it two σ bonds O ML. Cs forms six both MLs resides layers BLs. In HTS, N layer, positioning middle layers. Calculations reveal that induce a red shift energy, leading to semiconductor–metal transition. Conversely, insertion an F induces blue creating midgap state at Fermi energy.

Language: Английский

Citations

0