Gap control in phosphorene/BN structures from first principles calculations

Abstract

Using both DFT as well as $G_0{W}_0$ calculations, we investigate static and dynamic effects on the phosphorene band gap upon deposition and encapsulation on/in BN multilayers. We demonstrate how competing long- and short-range effects cause the phosphorene band gap to increase at low P - BN interlayer spacings, while the band gap is found to drop below that of isolated phosphorene in the BN/P bilayer at intermediate distances around 4 Å. Subsequent stacking of BN layers, i.e. BN/BN/P and BN/BN/BN/P is found to have a negligible effect at the DFT level while at the $G_0{W}_0$ increased screening lowers the band gap as compared to the BN/P bilayer. Encapsulation between two BN layer is found to increase the phosphorene band gap by a value approximately twice that observed when going from freestanding phosphorene to BN/P. We further investigate the use of the $\mathrm{GLLB}-\mathrm{SC}$ functional as a starting point for $G_0{W}_0$ calculations showing it to, in the case of phosphorene, yield results close to those obtained from $G{W}_0@\mathrm{PBE}$ calculations.

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