Crystal and electronic structure engineering of tin monoxide by external pressure

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 P2_(1)/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.

Formation of copper boride on Cu(111)

Boron forms compounds with nearly all metals,with notable exception of copper and other group IB and IIB elements.Here,we report an unexpected discovery of ordered copper boride grown epitaxially on Cu(111)under ultrahigh vacuum.Scanning tunneling microscopy experiments combined with ab initio evolutionary structure prediction reveal a remarkably complex structure of 2D-Cu_(8)B_(14).Strong intra-layer p–d hybridization and a large amount of charge transfer between Cu and B atoms are the key factors for the emergence of copper boride.This makes the discovered material unique and opens up the possibility of synthesizing ordered low-dimensional structures in similar immiscible systems.