Table 4.

Calculated effective masses of charge carriers in the studied structures.

Structure		${\mathbf{m}}_{\mathbf{h}}^{⁎}$ (VBM)		${\mathbf{m}}_{\mathbf{h}}^{⁎}$ (bandgap state)		${\mathbf{m}}_{\mathbf{e}}^{⁎}$ (CBM)
Pure ZrO2	Direction	G → F	G → Z	—		G → F	G → Z
	Calculation	0.331	0.249			0.389	1.22
	Average	0.29				0.805
1Ov	Direction	G → F	G → Z	Q → F	Q → Z	G → F
	Calculation	0.334	0.262	0.442	0.508	0.841
	Average	0.298		0.475
2Ov	Direction	G → F	G → Z	Q → F	Q → Z	F → Q	F → G
	Calculation	0.325	0.215	0.986	0.512	0.63	0.797
	Average	0.27		0.749		0.714
1HOv	Direction	G → F	G → Z	—		Z → G	Z → Q
	Calculation	0.813	1.11			0.413	0.994
	Average	0.962				0.704
HOv-Ov	Direction	G → F	G → Z	Q → F	Q → Z	Z → G	Z → Q
	Calculation	0.926	1.34	0.465	0.503	0.415	0.752
	Average	1.133		0.484		0.584