Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study
Sign Up to like & getrecommendations! Published in 2019 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.04.042
Abstract: Abstract Recently, significant progress is observed in the design and synthesis of nonlinear optical materials due to their optoelectronic and biomedical applications. In this report, a series of inorganic electrides (Li2F@Al12P12, Li3O@Al12P12 and Li4N@Al12P12) are… read more here.
Keywords: li4n; inorganic electrides; response; al12p12 ... See more keywords
Computer-Assisted Inverse Design of Inorganic Electrides
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review X"
DOI: 10.1103/physrevx.7.011017
Abstract: Electrides are electron-rich compounds with a range of potential applications as catalysts and reducing agents. A new computer-assisted design methodology has been developed which can efficiently identify potential inorganic electrides and has found 89 new… read more here.
Keywords: assisted inverse; inverse design; computer assisted; inorganic electrides ... See more keywords