Optimized values of the lateral heterostructures (Ti2C)p/(Ta2C)q for p = q (2, 3, 4, 5, 10), lattice constants a and b (in Å), and formation energy Ef (in eV).
Composite (p/q) | a | b | E f |
---|---|---|---|
(2/2) | 12.15 | 6.08 | 0.29 |
(3/3) | 18.25 | 6.08 | −0.67 |
(4/4) | 24.35 | 6.09 | −0.51 |
(5/5) | 30.44 | 6.085 | −0.41 |
(10/10) | 60.94 | 6.09 | −0.20 |