First principles investigation on pressure induced phase transition and photocatalytic properties in RbPbCl3

Abstract We present a theoretical study on new phase searches, structural stability, pressure induced phase transition and photocatalytic properties in RbPbCl3 using first-principle calculations guided by the developed crystal structure analysis by particle swarm optimization (CALYPSO) methodology. Four new phases of P4/mmm, C2mm, I4mm and Cm of RbPbCl3 are predicted and the phonon spectra show that all the four phases are thermodynamically and dynamically stable. The calculated results indicated that the four phases are semiconducting and the contribution of edge states mainly comes from the Pb Cl chains. Besides, the comparison of the band gaps show that pressure can regularly modulate the electronic structures properties for a certain phase. More importantly, the much stable structures and band alignments show that C2mm, I4mm and Cm phases are promising candidates for the properties of photocatalytic water splitting.