Tunable ionic and electronic conduction of lithium nitride via phosphorus and arsenic substitution : a first-principles study

• Main Authors: Wu, Shunnian, Neo, Su San, Dong, Zhili, Boey, Freddy Yin Chiang, Wu, Ping
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2011
• Subjects: DRNTU::Engineering::Materials::Energy materials
• Online Access: https://hdl.handle.net/10356/93968; http://hdl.handle.net/10220/7396
• Institution: Nanyang Technological University

We investigated the electronic structure and transport properties of phosphorus- and arsenic-substituted Li3N using first-principles methods. It is found that both P and As partial substitution reduce Li vacancy formation energy, without appreciable alteration of energy band gap, indicating an impro...