File Name : figures1a.pdf

Caption : fig. 1. (a) cubic crystal structure of (ch3)4npbi3 (b) tetragonal crystal structure of (ch3)4npbi3 (c) hexagonal structure of (ch3)4npbi3

File Name : figures1b.pdf

Caption : fig. 1. (a) cubic crystal structure of (ch3)4npbi3 (b) tetragonal crystal structure of (ch3)4npbi3 (c) hexagonal structure of (ch3)4npbi3

File Name : figures1c.pdf

Caption : fig. 1. (a) cubic crystal structure of (ch3)4npbi3 (b) tetragonal crystal structure of (ch3)4npbi3 (c) hexagonal structure of (ch3)4npbi3

File Name : figures2.pdf

Caption : fig. 2. energy minimization of cubic, tetragonal and hexagonal structure of (ch3)4npbi3


File Name : figures3.pdf

Caption : fig. 3. dft-d2 and dft-d3 electronic band structure of (ch3)4npbi3

File Name : figures4.pdf

Caption : fig. 4. gw ppa bandgap convergence with the number of bands for (ch3)4npbi3

File Name : figures5.pdf

Caption : fig. 5. the convergence of the number of gvector in the exchange term with the hartree fock bandgap of (ch3)4npbi3 with spin-orbit coupling

File Name : figures6.pdf

Caption : fig. 6. phonon dispersion of (ch3)4npbi3 at low frequency


File Name : figures7a.pdf

Caption : fig. 7. bse+soc optical spectra of (ch3)4npbi3(a) real part of dielectric tensor (b) imaginary part of dielectric tensor (c) refractive index (n) (d) extinction coefficient (k) (e) reflectivity (f) absorption coefficient (g) absorbance (h) transmittance


File Name : figures7b.pdf

Caption : fig. 7. bse+soc optical spectra of (ch3)4npbi3(a) real part of dielectric tensor (b) imaginary part of dielectric tensor (c) refractive index (n) (d) extinction coefficient (k) (e) reflectivity (f) absorption coefficient (g) absorbance (h) transmittance