Theoretical study of the non linear optical properties of alkali metal (Li, Na, K) doped aluminum nitride nanocages. Issue 96 (3rd October 2016)

• Record Type: Journal Article
• Authors: Maria, ; Iqbal, Javed; Ayub, Khurshid
• Is Part Of: RSC advances. Volume 6:Issue 96(2016)
• Page Start: 94228
• Page End: 94235
• Publication Date: 2016-10-03
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c6ra21797d
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The effect of alkali metal (Li, Na, and K) doping in aluminum nitride (Al12 N12 ) nanocages is studied through density functional theory (DFT) methods. Abstract : The effect of alkali metal (Li, Na, and K) doping in aluminum nitride (Al12 N12 ) nanocages is studied through density functional theory (DFT) methods. Six new stable compounds of M@Al12 N11 and M@Al11 N12 are designed theoretically where alkali metal replaces an atom (Al/N) of a nanocage. The stability of the doped nano-cages is evaluated through binding energy calculations. Doping alkali atom M (M = Li, Na, K) into a nanocage significantly reduces the band gap (HOMO–LUMO gap). Polarizability and first hyperpolarizability are calculated using long range separated methods to evaluate the non-linear optical (NLO) properties of these doped systems. The hyperpolarizability of MAl12 N11 nanocages is much higher than that of M@Al11 N12 nanocages. The higher hyperpolarizability of M@Al12 N11 nanocages is believed to arise from participation of excess diffuse electrons, revealed from PDOS.