Strongly Bound Frenkel Excitons on TiO₂ Nanoparticles: An Evolutionary and DFT Approach

Table 4

Electronic properties of bulk anatase and rutile obtained with the PBE/PAW level of theory.

Phase	Method	Band gap (eV)
			[001]	[110]	[001]	[110]
Anatase		2.50	3.92	0.53	1.34	1.82	5.43(⊥); 5.24(||)	25.58(⊥); 18.51(||)
	PBE	2.10	4.15	0.42	1.08	1.48	6.62(⊥); 6.07(||)	72.21(⊥); 32.76(||)
	PBEsol	2.08	3.79	0.41	0.85	1.28	6.66(⊥); 6.08(||)	58.24(⊥); 29.35(||)
	Experimental	3.2^a					5.82(⊥)^b; 5.41(||)^b	45.1(⊥)^b; 22.7(||)^b
Rutile		2.23	0.76	2.46	3.01	1.85	5.79(⊥); 6.82(||)	36.16(⊥); 42.04(||)
	PBE	1.83	0.60	1.52	5.17	2.88	7.12(⊥); 8.65(||)	9.43(⊥); 8.98(||)
	PBEsol	1.84	0.55	1.48	4.31	2.54	7.23(⊥); 8.64(||)	300.43(⊥); 733.3(||)
	Experimental	3.0^a					6.0(⊥)^c; 7.3(||)^c	110(⊥)^d; 260(||)^d; 240(||)^e

^aFrom Ref. [98]. ^bFrom Ref. [100]. ^cFrom Ref. [101]. ^dFrom Ref. [102]. ^eFrom Ref. [103].