The crystal and electronic band structure of the diamond-like semiconductor Ag2ZnSiS4

Abstract: Single crystals of the new diamond-like semiconductor Ag2ZnSiS4 have been synthesized using high-temperature, solid state synthesis at 800°C. The compound crystallizes in the monoclinic, noncentrosymmetric space group Pn with a =6.4052(1)Å, b =6.5484(1)Å, c =7.9340(1)Å, β =90.455(1)° and R1 (for all data)=2.42%. The electronic band structure and density of states were calculated using density functional theory (DFT) and the full potential linearized augmented plane wave (LAPW) method within the Wien2k program suite. The calculated band structure suggests that Ag2ZnSiS4 is a direct band gap semiconductor with a calculated band gap of 1.88eV at the Γ-point. The calculated density of states of Ag2ZnSiS4 is compared with that of AgGaS2. The band gap of Ag2ZnSiS4 was also determined experimentally as 3.28eV via optical diffuse reflectance spectroscopy. [Copyright &y& Elsevier]