Fig. 1. Structure of cubic phase CsPbBr₃

Fig. 2. Band structure and density of states of CsPbBr₃ when hydrostatic pressure is 0. (a) Band structure; (b) partial and overall density of states

Fig. 3. CsPbBr3 model simulated structural parameters and calculated band gap under 0‒7 GPa hydrostatic pressure. (a) Lattice constants; (b) unit cell volume; (c) band gap and change rate of band gap; (d) Cs—Br and Pb—Br bond length; (e) partial and overall density of states of materials under 7 GPa hydrostatic pressure

Fig. 4. Calculated dielectric function by CsPbBr₃ model under 0‒7 GPa hydrostatic pressure. (a) Real part of the dielectric function; (b) imaginary part of the dielectric function

Fig. 5. Calculated refractive index, extinction coefficient, absorption coefficient and reflection coefficient by CsPbBr₃ model under 0‒7 GPa hydrostatic pressure. (a) Refractive index; (b) extinction coefficient; (c) absorption coefficient; (d) reflection coefficient

Fig. 6. Calculated conductivity and loss function by CsPbBr₃ model under 0‒7 GPa hydrostatic pressure. (a) Conductivity; (b) loss function

Table 1. Comparison of theoretically and experimentally obtained crystal structures and band gaps of CsPbBr₃when hydrostatic pressure is 0

Table 2. Theoretical photoelectric properties of CsPbBr₃ when hydrostatic pressure is 0 and 2 GPa