Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO₂

Table 2

The orbital parameters, HOMO-LUMO energies, fermi level, and HOMO-LUMO energy gap of different systems.

System	EHOMO (ev)	EFL (ev)	ELUMO (ev)	(ev)
Zn	−6.10	−3.32	−0.55	5.55
BP	−6.83	−4.98	−3.13	3.70
BP-SO2	−6.21	−5.21	−4.20	2.01
Zn-BP (M1)	−6.33	−4.66	−2.99	3.34
Zn-BP-SO2 (N1)	−5.90	−5.32	−4.75	1.15
Zn-BP (M2)	−6.25	−4.71	−3.16	3.09
Zn-BP-SO2 (N2)	−6.35	−5.10	−3.84	2.51
Zn-BP (M3)	−5.92	−4.45	−2.99	2.93
Zn-BP-SO2 (N3)	−5.47	−4.82	−4.18	1.29
Zn-BP (M4)	−5.57	−4.37	−3.17	2.40
Zn-BP-SO2 (N4)	−6.43	−5.19	−3.94	2.49