Effects of strain on electronic and optic properties of holey two-dimensional C2N crystals

By S. Guan, Yingchun Cheng, Chang Liu, Junfeng Han, Yunhao Lu, Shengyuan A. Yang, Yugui Yao. 2015

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A two-dimensional (2D) material, the holey 2D C2N (h2D-C2N) crystal, has recently been synthesized. Here, we investigate the strain effects on the properties of this material by first-principles calculations. We show that the material is quite soft with a small stiffness constant and can sustain large strains ≥12%. It remains a direct gap semiconductor under strain, and the bandgap size can be tuned in a wide range as large as 1 eV. Interestingly, for biaxial strain, a band crossing effect occurs at the valence band maximum close to a 8% strain, leading to a dramatic increase of the hole effective mass. Strong optical absorption can be achieved by strain tuning with absorption coefficient ∼106 cm−1 covering a wide spectrum. Our findings suggest the great potential of strain-engineered h2D-C2N in electronic and optoelectronic device applications.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/5d93805d348f5bd26025e7dbaf7c1dd6ae6bbc36