Table 3.

HOMO energy, ${\mathrm{E}}_{\mathrm{H}}$ in eV; LUMO energy, ${\mathrm{E}}_{\mathrm{L}}$ in eV; Energy Gap, ${\mathrm{E}}_{\mathrm{g}}$ in eV; Change in energy gap, %Δ ${\mathrm{E}}_{\mathrm{g}}$; Fermi Level energy, ${\mathrm{E}}_{\mathrm{F}}$ in eV, work function, ɸ in eV and Changes in work function, %ɸ; Chemical Potential, μ; Global Hardness, η; Softness, S; and Global Electrophilicity, ω in ωB97X-D/6-31G(d,p) method.

Systems	${\mathbf{E}}_{\mathbf{H}}$	${\mathbf{E}}_{\mathbf{L}}$	${\mathbf{E}}_{\mathbf{g}}$	%Δ ${\mathbf{E}}_{\mathbf{g}}$	${\mathbf{E}}_{\mathbf{F}}$	ɸ	%Δɸ	μ	η	S	ω
${\mathbf{C}}_{\mathbf{2}}{\mathbf{H}}_{\mathbf{4}}\mathbf{O}$	−9.56	5.10	14.66	–	−2.23	2.23	–	−2.23	7.33	0.07	0.34
Pristine BN	−9.92	1.21	11.13	–	−4.36	4.36	–	−4.36	5.57	0.09	1.71
Complex A	−9.06	1.91	10.97	1.44	−3.58	3.58	17.89	−3.58	5.49	0.091	1.17
Sc-BN	−8.97	−0.64	8.33	25.16	−4.81	4.81	−10.32	−4.81	4.17	0.12	2.77
Complex B	−8.64	0.53	9.17	17.61	−4.06	4.06	6.88	−4.59	4.59	0.11	2.29
Ti-BN	−7.75	−0.31	7.44	33.15	−4.03	4.03	7.56	−4.03	3.72	0.13	2.18
Complex C	−7.20	0.48	7.68	30.99	−3.36	3.36	22.94	−3.36	3.84	0.13	1.47
Pristine AlN	−8.55	−0.64	7.91	–	−4.59	4.59	–	−4.60	3.96	0.126	2.65
Complex D	−8.08	−0.26	7.82	1.14	−4.17	4.17	9.15	−4.17	3.91	0.127	2.22
Sc-AlN	−8.28	−0.45	7.83	1.01	−4.37	4.37	4.79	−4.37	3.92	0.128	2.44
Complex E	−7.89	−0.11	8	−1.14	−3.89	3.89	15.25	−4	4	0.125	2
Ti–AlN	−6.51	−0.56	5.95	24.78	−3.54	3.54	22.88	−3.54	2.98	0.17	2.10
Complex F	−6.18	−0.25	5.93	25.03	−3.22	3.22	29.85	−3.22	2.97	0.168	1.75
Pristine AlP	−8.67	−1.89	6.78	–	−5.28	5.28	–	−5.28	3.39	0.15	4.11
Complex G	−8.25	−1.50	6.75	0.44	−4.88	4.88	7.58	−4.88	3.38	0.147	1.04
Sc-AlP	−8.48	−1.68	6.8	−0.29	−5.08	5.08	3.79	−5.08	3.4	0.147	3.79
Complex H	−8.19	−1.42	6.77	0.15	−4.81	4.81	8.90	−4.81	3.39	0.15	3.41
Ti–AlP	−8.49	−1.91	6.58	2.95	−5.2	5.2	1.52	−5.2	3.29	0.151	4.11
Complex I	−7.48	−1.46	6.02	11.21	−4.47	4.47	15.34	−4.47	3.01	0.17	3.32