First-principles investigation of divalent ion sensing with cesium lead trihalides

Abstract

The first-principles calculations of the cesium lead trihalides, CsPbX3 (X = Cl, Br and I), doped with divalent ions such as Cd2+, Cu2+, Mg2+, Ni2+, Sn2+ and Zn2+ are carried out within the density functional theory to explore ion-sensing ability of CsPbX3 for divalent ions. Here the formation energy of the divalent ions doped CsPbX3 are calculated to evaluate the ability of absorption of the divalent ions. To investigate change in photoluminescence intensity of CsPbX3 due to the divalent ions incorporation, change in electronic structures of CsPbX3 due to the divalent ions dopings are also discussed by comparing the calculated electronic density of states.

Keywords

• Cesium lead trihalide
• First-principles calculation
• Ion sensing