In silico engineering of graphitic carbon nitride nanostructures through germanium mono-doping and codoping with transition metals (Ni, Pd, Pt) as sensors for diazinon organophosphorus pesticide pollutants

Table 3 Results of the calculated sensor mechanism parameters (dipole moment, adsorption energy, Fermi energy, work function, charge transfer, and fraction of electron transfer)

SYSTEMS	Inter. Syst.	Adsorption Energy	Dipole moment	EFL	ɸ (eV)	Qt	∆N
DZN_Ge@C₃N₄	N23–O76	− 1.613	1.3189	− 1.519	1.519	− 0.1495	0.295
DZN_Ni_Ge@C₃N₄	Ni55–O77	− 1.613	8.3479	− 1.300	1.300	1.5887	4.074
DZN_Pd_Ge@C₃N₄	Pd55–O77	− 1.599	7.0217	− 1.331	1.331	1.1906	0.036
DZN_Pt_Ge@C₃N₄	Pt54–O80	7.999	5.9176	− 1.345	1.345	1.2865	2.265

ISSN: 2661-801X