Electronic structure and vacancy formation of Li3N | Zendy

Shunnian Wu | Zendy; Zhili Dong | Zendy; Freddy Boey | Zendy; Ping Wu | Zendy

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Electronic structure and vacancy formation of Li3N

Author(s) -

Shunnian Wu,

Zhili Dong,

Freddy Boey,

Ping Wu

Publication year - 2009

Publication title -

applied physics letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.182

H-Index - 442

eISSN - 1077-3118

pISSN - 0003-6951

DOI - 10.1063/1.3126449

Subject(s) - vacancy defect , delocalized electron , ionic bonding , band gap , materials science , valence (chemistry) , covalent bond , ionic conductivity , electronic structure , chemical physics , chemistry , crystallography , inorganic chemistry , ion , computational chemistry , optoelectronics , organic chemistry , electrode , electrolyte

The electronic structure and vacancy formation of Li3N were studied using first principles methods. We found Li3N exhibits strong ionic character with slight covalent bonding between N and Li. The Li vacancy formation energy decreases with an increase in nitrogen partial pressure, while the N vacancy formation energy increases with increasing nitrogen partial pressure. The Li(2) site vacancy is found to have the lowest formation energy under nitrogen-rich conditions. Formation of VLi(2)− brings about delocalization of valence electrons, and reduces the band gap by 0.2 eV. These results suggest potential ways to enhance vacancy concentration in Li3N for higher ionic conductivity.

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