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

หน่วยงาน Nanyang Technological University, Singapore

รายละเอียด

ชื่อเรื่อง : Tunable ionic and electronic conduction of lithium nitride via phosphorus and arsenic substitution : a first-principles study
นักวิจัย : Wu, Shunnian , Neo, Su San , Dong, Zhili , Boey, Freddy Yin Chiang , Wu, Ping
คำค้น : DRNTU::Engineering::Materials::Energy materials.
หน่วยงาน : Nanyang Technological University, Singapore
ผู้ร่วมงาน : -
ปีพิมพ์ : 2553
อ้างอิง : Wu, S., Neo, S. S., Dong, Z., Boey, F. Y. C., & Wu, P. (2010). Tunable Ionic and Electronic Conduction of Lithium Nitride via Phosphorus and Arsenic Substitution: A First-Principles Study. The Journal of Physical Chemistry C, 114 (39), 16706–16709. , http://hdl.handle.net/10220/7396 , http://dx.doi.org/10.1021/jp1045047
ที่มา : -
ความเชี่ยวชาญ : -
ความสัมพันธ์ : Journal of physical chemstry C
ขอบเขตของเนื้อหา : -
บทคัดย่อ/คำอธิบาย :

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 improvement in ionic conduction. But a full substitution of P and As results in variation of crystal structure from the space group P6/mmm to P63/mmc, and the energy band gaps of Li3P and Li3As are reduced to 0.72 and 0.65 eV, respectively, in comparison with 1.14 eV of Li3N. A full substitution also brings about an increase of Li vacancy formation energies, suggesting degradation in ionic conduction. Our calculations suggest that it would be viable to achieve balanced electronic and ionic conduction of Li3N by controlled P and As partial substitution.

บรรณานุกรม :
Wu, Shunnian , Neo, Su San , Dong, Zhili , Boey, Freddy Yin Chiang , Wu, Ping . (2553). Tunable ionic and electronic conduction of lithium nitride via phosphorus and arsenic substitution : a first-principles study.
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Wu, Shunnian , Neo, Su San , Dong, Zhili , Boey, Freddy Yin Chiang , Wu, Ping . 2553. "Tunable ionic and electronic conduction of lithium nitride via phosphorus and arsenic substitution : a first-principles study".
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Wu, Shunnian , Neo, Su San , Dong, Zhili , Boey, Freddy Yin Chiang , Wu, Ping . "Tunable ionic and electronic conduction of lithium nitride via phosphorus and arsenic substitution : a first-principles study."
    กรุงเทพมหานคร : Nanyang Technological University, Singapore, 2553. Print.
Wu, Shunnian , Neo, Su San , Dong, Zhili , Boey, Freddy Yin Chiang , Wu, Ping . Tunable ionic and electronic conduction of lithium nitride via phosphorus and arsenic substitution : a first-principles study. กรุงเทพมหานคร : Nanyang Technological University, Singapore; 2553.