Table 3.

Bader charge of X and C atoms, net charge transfer, and the difference in electronegativity (${\xi }_X-{\xi }_C$) between X and C atoms in X-doping CSe.

Doped Atoms	Concentration	Bader Charge (e)			Charge Transfer (e)		${\mathit{\xi }}_{\mathit{X}}-{\mathit{\xi }}_{\mathit{C}}$
X	(%)	C	Se	X	From Se to C	From X to C	(eV)
-	0.00	4.647	5.353	-	0.216	-	-
S	1.56	4.5832	5.3349	5.5876	0.2229	0.1375	0.01
S	2.78	4.5805	5.348	5.5919	0.2223	0.136	0.01
S	6.25	4.561	5.3550	5.621	0.2174	0.1263	0.01
O	6.25	4.115	5.3933	6.7682	0.1856	−0.2561	0.87
Te	6.25	4.7933	5.3471	4.8877	0.2113	0.3708	–0.47