First-principles investigations of geometrical and electronic structures of Mn4+ doped A2SiF6 (A= K, Rb, Cs) red phosphors

Abstract

The first-principle calculations of the structural and electronic properties for a series of the Mn 4+ doped A 2 SiF 6 ( A = K, Rb, Cs) phosphors within a density functional theory are performed to investigate influence of the first cation on the crystal field strength 10 Dq and energy of the Mn 4+ 2 E→ 4 A 2 red emission transition. The structural changes due to an inclusion of the Mn 4+ ions into A 2 SiF 6 hosts are studied in detail here. The obtained results show that the shorter Mn–F bond length leads to higher emission energy of 2 E→ 4 A 2 transition and 10 Dq value. The emission energy for 2 E→ 4 A 2 transition and 10 Dq parameter of the Mn 4+ doped A 2 SiF 6 have been estimated using different functionals, such as conventional electron-electron correlation functional, generalized gradient approximation and local density approximation, the Hubbard type correction, i.e., DFT + U method, to the Mn 3d electrons, to identify most suitable calculating settings for the studied systems. • The first-principle calculations were carried out for Mn 4+ doped A 2 SiF 6 ( A = K, Rb, Cs). • 10 Dq and energy of the Mn 4+ 2 E.→ 4 A 2 red emission transition has been obtained. • Shorter Mn–F bond length leads to higher emission energy of 2 E.→ 4 A 2 transition and 10 Dq value. • Some electron-electron correlation functionals were examined.