Table 3.

Lattice parameters of the optimized structure of MAPbI₃ by DFT with and without dispersion correction.

	Lattice constant a, b, c (Å)	α,β,γ (°)	Cell volume (Å3)	Band gap (eV)
Without dispersion correction	12.87	86.74	2149	1.63
	12.88	93.31
	13.03	86.91
With dispersion correction	12.66	89.14	2057	1.56
	12.68	91.23
	12.82	89.76