Study of intrinsic point defects in γ-In2Se3 based on first principles calculations for the realization of an efficient UV photodetector

Abstract

In 2 Se 3 have attracted researcher’s attention due to its potential optoelectronic and memory device applications, having various polymorphs with few of them having layered structure. There exists a non-layered phase with vacancy ordered in screw form known as γ-In 2 Se 3 , whose properties are found to get affected majorly by the presence of defects. Here, the first principles calculations based on the density functional theory are performed to study the intrinsic point defects in defect wurtzite structure of γ-In 2 Se 3 using GGA-PBE approximations. Thermodynamic charge transitions based on the formation energy of the defects are determined for all native defects, V In , V Se , In i , Se i , Se In , In Se , under In-rich and Se-rich experimental growth conditions. The charge transition remains the same but transition energies differ for possible coordination of Se vacancies, whereas the charge transition as well as transition energy vary for different coordination sites of In vacancies. The In interstitial, In i is the most favourable defect site under In-rich conditions whereas Se In at the VBM and V In1 near CBM are dominating under Se-rich conditions. The origin of n-type conductivity of γ-In 2 Se 3 is found to be the presence of In i interstitials and In Se antisite in the defect wurtzite γ-In 2 Se 3 . Further, the films grown using PLD shows an n-type conductivity under In-rich conditions leading to a good performance with photo responsivity and specific detectivity of 5.22 × 10 2 A/W and 5.08 × 10 13 Jones. The understanding of these vacancies determines their thermodynamic behaviour which can help for the controlled growth of γ-In 2 Se 3 which leads to better device performance. • Thermodynamic transition states are predicted for γ-In 2 Se 3 under In-rich and Se-rich growth conditions using first principles study. • Origin of n-type conductivity of γ-In 2 Se 3 is found to be the presence of In i and In Se and V Se is observed to introduce the in-gap states. • Highly crystalline n-type γ-In 2 Se 3 thin films are optimized under the In-rich growth conditions using PLD technique. • High concentrations of In i and In Se are identified using PL studies. • High responsivity and detectivity is achieved for the prepared device indicating low trap states due to V Se .