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. 2020 Jun 25;12(27):30731–30739. doi: 10.1021/acsami.0c09451

Table 1. Structural Details, Relative Energy, and Material Properties.

									Young’s modulus (N/m)		Poisson’s ratio
	lattice constant (Å)	C–B bond length (Å)	C–C bond length (Å)	C–N bond length (Å)	B–N bond length (Å)	relative energy (eV)	band gap (eV)	bending stiffness (eV)	AC	ZZ	AC	ZZ
C₆BN-I	4.982	1.473	1.412	1.456		0	1.28	1.30	310	311	0.176	0.177
C₆BN-II	4.983	1.477	1.430	1.421		0.10	0.13	1.36	317	312	0.175	0.173
C₆BN-III	4.975	1.485	1.428	1.411	1.455	–1.10	1.16	1.38	314	317	0.180	0.182