Crystal and electronic structure engineering of tin monoxide by external pressure

Abstract Although tin monoxide (SnO) is an interesting compound due to its p -type conductivity, a widespread application of SnO has been limited by narrow band gap 0.7 eV. In this work, we theoretically investigate the structural and electronic properties several phases under high pressures through employing van der Waals (vdW) functionals. Our calculations reveal that metastable (β-SnO), which possesses space group P 2 1 / c wide 1.9 eV, more stable than α-SnO at higher 80 GPa. Moreover, (space P2/ ) Pnma appear 120 Energy topological analyses show /c -SnO possibility directly transform β-SnO around work also reveals necessary intermediate state between high-pressure phase low-pressure for transition path →β-SnO → α-SnO. Two indicate there synthesize conditions have it remain normal pressure. Finally, our study conductive property can be engineered in range (0–9 GPa) semiconductor-to-metal transition, while maintaining transparency visible light range.