<i>Ab-initio</i> Calculations of Electronic Properties of Tin Selenide (SnSe)

We present results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic properties of tin selenide (SnSe) in the orthorhombic crystal structure with the space group Pnma and Pearson symbol oP8 (B16). We utilized a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. Our calculations performed a generalized minimization of the energy to reach the ground state, as required by the second DFT theorem. This process ensures the full, physical content of our findings that include electronic energy bands, total and partial densities of states, and electron and hole effective masses. Our calculated band gaps for room temperature lattice constants a= 11.501Å, b=4.153 Å, c=4.445 Å are: indirect of 0.553 eV from Γ to Y, and a direct bang gap of 0.505 eV from Y to Y.