Ab initio study on the structural and electronic properties of Li3GaP2 compared with Li3GaN2

Structural and electronic properties of Li3GaP2 and Li3GaN2 have been investigated by the first-principles calculations within the density functional theory. The calculated lattice parameters of the two compounds are in excellent agreement with the available experimental data. Both Li3GaP2 and Li3GaN2 are direct band gap semiconductors with the band gaps of 1.26 eV and 2.37 eV, respectively. The Ga–P (Ga–N) and Li–P bonds consist of a mixture of ionic character and covalent nature, while the Li–N bond exhibits almost ionic. The bonds in the Li3GaP2 are shown to have stronger covalency and weaker ionicity as compared to the corresponding ones in the Li3GaN2.

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