Jiating Lu, Wei Zhou, Xi Zhang
Jan 16, 2020
Citations
0
Influential Citations
37
Citations
Journal
The journal of physical chemistry letters
Abstract
Bismuth oxychloride (BiOCl) is studied intensively in various areas of optoelectronics, energy harvesting and catalysis. However, electronic structure and lattice dynamics of BiOCl single crystal remain unclear. In this report, we obtain BiOCl band gap around 3.6 eV, and all 6 characteristic Raman active modes, consistent with our first principles calculations. The electronic structure of BiOCl is influenced by the large SOC effect, which shifts the lowest conduction band near Z point of Brillouin zone down by 230 meV. From high temperature Raman and numerical calculations, we confirm the stability of BiOCl up to 500 K and down to monolayer thickness. Our investigation of BiOCl electronic and vibrational properties, as well as high temperature and monolayer stability could be useful for its emerging applications in photocatalysis and 2D nano-optoelectronics.