Fig. 2. DFT calculations of stability and bandstructure of gallenene polymorphs.

(A and B) Phonon dispersion of 6 and 2% uniformly strained monolayers of a₁₀₀ and b₀₁₀, respectively. (C) ELF of 2% strained structure of b₀₁₀ along (i) y direction and (ii) x direction and 6% strained structures of a₁₀₀ (iii) monolayers. The ELF is shown by the color bar, with red (blue) showing maxima (minima). (D) Total energy per atom with respect to the lowest-energy structure as a function of uniform strain. The inset shows ΔE for a smaller range of strain. (E and F) Orbital projected band structure, total density of states (DOS), and partial density of states of stabilized (strained) a₁₀₀ and b₀₁₀ monolayers with Fermi energy (E_F) set to 0 eV.