Strain engineering of electronic and optical properties of monolayer diboron dinitride

Abstract

We studied the effect of strain engineering on the electronic, structural, mechanical, and optical properties of orthorhombic diboron dinitride (o-${\mathrm{B}}_{2}{\mathrm{N}}_{2}$) through first-principles calculations. The 1.7-eV direct band gap observed in the unstrained o-${\mathrm{B}}_{2}{\mathrm{N}}_{2}$ can be tuned up to 3 eV or down to 1 eV by applying 12% tensile strain in armchair and zigzag directions, respectively. Ultimate strain values of o-${\mathrm{B}}_{2}{\mathrm{N}}_{2}$ were found to be comparable with that of graphene. Our calculations revealed that the partial alignment of the band edges with the redox potentials of water in pristine o-${\mathrm{B}}_{2}{\mathrm{N}}_{2}$ can be tuned into a full alignment under the armchair and biaxial tensile strains. The anisotropic charge carrier mobility found in o-${\mathrm{B}}_{2}{\mathrm{N}}_{2}$ prolongs the average lifetime of the carrier drift, creating a suitable condition for photoinduced catalytic reactions on its surface. Finally, we found that even in extreme straining regimes, the highly anisotropic optical absorption of o-${\mathrm{B}}_{2}{\mathrm{N}}_{2}$ with strong absorption in the visible range is preserved. Having strong visible light absorption and prolonged carrier migration time, we propose that strain engineering is an effective route to tune the band gap energy and band alignment of o-${\mathrm{B}}_{2}{\mathrm{N}}_{2}$ and turn this two-dimensional material into a promising photocatalyst for efficient hydrogen production from water splitting.