Strain Tunable Band-gaps of Two-dimensional Hexagonal BN And AlN: An FP-(L)APW+lo Study

Abstract

Using full potential density functional calculations within local density approximation (LDA), we found strain tunable band gaps of two-dimensional (2D) hexagonal BN (h-BN) and AlN (h-AlN) by application of in-plane homogeneous biaxial strain. The direct band gap of 2D h-BN turns indirect for compressive strains below 1.53% and remains direct under tensile strains up to 10%. However, the band gap of 2D h-AlN remains indirect for strains up to $\pm 10$. While our result on 2D h-BN corroborates the reported strain effect on 2D h-BN (based on pseudo-potential method), our result on the strain tunable band gap of 2D h-AlN is something new. These results may find application in fabrication of future nano-electromechanical systems (NEMS) based on 2D h-BN and h-AlN.

2 pages, 3 figures. Two errors in the published paper are corrected here: the reference [12] in the 8th line in the 1st column of page 273 should be [10]; In the caption of Figure 1, h-BN is replaced by h-AlN and vice versa. Presented in the 56th DAE Solid State Physics Symposium 2011; SRM University, Kattankulathur, Tamilnadu, India, December 19-23, 2011

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