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Updated: Dec 6, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Theoretical design of two-dimensional carbon nitrides
Chunlei Kou1,2, Yuanye Tian2, Lili Gao2
1College of Chemistry, Jilin University, Changchun 130012, People's Republic of China.
Abstract:
The study of two-dimensional (2D) materials has attracted considerable attention owing to their unique but fascinating properties. Here we systematically explored 2D carbon nitride monolayer sheets via the particle swarm optimization algorithm in combination with density functional theory. As a result of structural searches, four carbon nitride monolayers are predicted with stable stoichiometries of C5N2, C2N, C3N2and CN. These predicted structures are semiconductors with an optimal band gap for solar cell application as indicated in our electronic simulations. Our current results also reveal the high tensile strengths of the predicted structures compared to known porous carbon nitride monolayer sheets. This work may provide a route for the design of 2D candidates in the application of photovoltaic materials.
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