. 2021 Oct 18;11:20622. doi: 10.1038/s41598-021-99551-y

Table 2.

Result of electronic bandgap (E $_{g}$ ) in eV of bulk and surface of CsPbBr $_{3}$ from DFT-1/2 and comparison with the results of other functional.

Functional	Cubic	Tetragonal	Orthorhombic	Surface
DFT-1/2	–	–	2.36	3.82
PBE-GGA	1.40^a,1.76^b,1.6^f	1.49^b	1.78^b, 2.00^c, 2.29^g	1.78^a
			2.154^d
EV-GGA	2.10^b, 1.764^e	1.92^b, 2.3^d	2.16^b, 2.11^g	–
PBEsol-GGA	1.65^b, 2.633^h	1.40^b, 1.9ⁱ	1.68^b, 2.60^g	–
mBJ-GGA	2.66^b, 2.36^d	2.35^b	2.58^b, 3.4^g, 2.23^d	–
mBJ-GGA-SO	1.81^b	1.69^b	1.82^b, 2.73^d	–
HSE6-SO	2.74^j	–	–	–
Expt.	2.30^k		2.36ⁿ	2.84^l/2.3^p
	2.36^l		2.24ⁿ	2.93^q
	2.32^m		2.32^o

^a⁴³, ^b^45,46, ^c⁵⁶, ^d³³, ^e⁶⁴, ^f⁶⁵, ^g⁶⁶, ^h⁶⁷, ⁱ⁶⁸, ^j⁵⁷, ^k⁶⁹, ^l⁷⁰, ^m⁷¹, ⁿ⁶⁰, ^o⁷², ^p⁷³, ^q⁵⁹.