Crystal and electronic structure engineering of tin monoxide by external pressure

摘要

Although tin monoxide (SnO) is an interesting compound due to its?p-type conductivity, a widespread application of SnO has been limited by its narrow band gap of 0.7 eV. In this work, we theoretically investigate the structural and electronic properties of several SnO phases under high pressures through employing van der Waals (vdW) functionals. Our calculations reveal that a metastable SnO (β-SnO), which possesses space group?P21/c?and a wide band gap of 1.9 eV, is more stable than α-SnO at pressures higher than 80 GPa. Moreover, a stable (space group P2/c) and a metastable (space group?Pnma) phases of SnO appear at pressures higher than 120 GPa. Energy and topological analyses show that?P2/c-SnO has a high possibility to directly transform to β-SnO at around 120 GPa. Our work also reveals that β-SnO is a necessary intermediate state between high-pressure phase?Pnma-SnO and low-pressure phase α-SnO for the phase transition path?Pnma-SnO →β-SnO → α-SnO. Two phase transition analyses indicate that there is a high possibility to synthesize β-SnO under high-pressure conditions and have it remain stable under normal pressure. Finally, our study reveals that the conductive property of β-SnO can be engineered in a low-pressure range (0–9 GPa) through a semiconductor-to-metal transition, while maintaining transparency in the visible light range.