Doping Induced Structural Stability and Electronic Properties of GaN Nanotubes

Table 1

The bond length, binding energy, formation energy, and bandgaps of different types of doped and undoped single walled GaN nanotubes.

Nanotubes	Bond length (Å)	Total energy (eV)	Binding energy (eV)	Formation energy (eV)	Band gap (eV)
Pristine chiral (2, 1)	1.94	−4650	5.60	—	0.072I
One-Mn atom doping	1.94	−5206.36	5.79	1.87	0.056I
Two-Mn atom doping	1.93	−5762.87	5.98	3.74	0.045I
Three-Mn atom doping	1.93	−6319.66	6.18	5.60	M
Four-Mn atom doping	1.92	−6876.35	6.38	7.46	0.027I
Pristine armchair (3, 3)	1.85	−2000.69	6.25	—	1.75I
One-Mn atom doping	1.84	−2553.10	6.61	4.45	0.19I
Two-Mn atom doping	1.82	−3112.41	7.04	8.83	M
Three-Mn atom doping	1.80	−3669.09	7.51	13.18	M
Four-Mn atom doping	1.78	−4225.88	7.98	17.52	M
Pristine zigzag (6, 0)	1.84	−4002.60	6.31	—	2.39D
One-Mn atom doping	1.84	−4556.99	6.44	2.26	M
Two-Mn atom doping	1.83	−5112.42	6.62	4.50	M
Three-Mn atom doping	1.82	−5667.82	6.80	6.72	0.0083
Four-Mn atom doping	1.82	−6223.29	6.98	8.94	M
Pristine zigzag (10, 0)	1.82	−6675.13	6.41	—	2.80D
One-Mn atom doping	1.82	−7229.13	6.48	1.37	M
Two-Mn atom doping	1.82	−7784.24	6.58	2.71	M
Three-Mn atom doping	1.82	−8339.41	6.68	4.06	0.0018D
Four-Mn atom doping	1.81	−8894.57	6.78	5.40	M

D: direct, I: indirect, and M: metallic.