title: The influence of Sc doping on structural, electronic and optical properties of Be12O12, Mg12O12and Ca12O12nanocages: a DFT study.
abstract: Density functional theory (DFT) calculations were used to study the effect of scandium doping on the structural, energetic, electronic, linear and nonlinear optical (NLO) properties of Be12O12, Mg12O12and Ca12O12nanoclusters. Scandium (Sc) doping on nanoclusters leads to narrowing of their Eg, which enhances their conductance greatly. Also, the polarizability (α) and first hyperpolarizability (β0) of nanoclusters were dramatically increased as Be, Mg or Ca atoms are substituted with a Sc atom. Among all clusters, α and β0values for Sc-doped Ca12O12were the largest. Consequently, the effect of the doping atom, as well as of cluster size, on electronic and optical properties was explored. Time dependent (TD)-DFT calculations were also carried out to confirm the β0values; the results show that the higher value of first hyperpolarizability belongs to Sc-doped Ca12O12, which has the smallest transition energy (ΔEgn). The results obtained show that these clusters can be candidates for using in electronic devices and NLO materials in industry.
authors.affiliation: Physical Chemistry Group, Chemistry Department, Lorestan University, Khorram Abad, Lorestan, Iran.
authors.forename: Masoomeh
authors.initials: M
authors.lastname: Omidi
authors.affiliation: Physical Chemistry Group, Chemistry Department, Lorestan University, Khorram Abad, Lorestan, Iran. shamlouei.ha@lu.ac.ir.
authors.forename: Hamid Reza
authors.initials: HR
authors.lastname: Shamlouei
authors.affiliation: Physical Chemistry Group, Chemistry Department, Lorestan University, Khorram Abad, Lorestan, Iran.
authors.forename: Motahareh
authors.initials: M
authors.lastname: Noormohammadbeigi
keywords: DFT calculation; DOS; NLO properties; X12Y12 nanocage