Exploring the potential use of Ca[LiAl3N4]:Eu2+ as phosphor-LED material: Ab-initio calculations

被引：7

作者：

Ghazanfar, Mahpara ^{[1
]}

Azam, Sikander ^{[1
]}

Nasir, Muhammad Farooq ^{[1
]}

Khan, Saleem Ayaz ^{[2
]}

Usama, Hafiz ^{[3
]}

Irfan, Muhammad ^{[3
]}

Muhammad, Shabbir ^{[4
]}

Al-Sehemi, Abdullah G. ^{[5
]}

Naqib, S. H. ^{[6
]}

Khenata, Rabah ^{[7
]}

Goumri-Said, Souraya ^{[8
]}

Wang, X. T. ^{[9
]}

机构：

[1] RIPHAH Int Univ, Fac Engn & Appl Sci, Dept Phys, I-14 Campus, Islamabad, Pakistan

[2] Univ West Bohemia, New Technol & Res Ctr, Univ 8, Plzen 30614, Czech Republic

[3] Univ Lahore, Dept Phys, Sargodha Campus, Sargodha, Pakistan

[4] King Khalid Univ, Res Ctr Adv Mat Sci RCAMS, POB 9004, Abha 61413, Saudi Arabia

[5] King Khalid Univ, Dept Chem, Fac Sci, POB 9004, Abha 61413, Saudi Arabia

[6] Univ Rajshahi, Dept Phys, Rajshahi 6205, Bangladesh

[7] Univ Mascara, Lab Phys Quant Matiere & Modelisat Math LPQ3M, Mascara 29000, Algeria

[8] Alfaisal Univ, Phys Dept, Coll Sci, POB 50927, Riyadh 11533, Saudi Arabia

[9] Southwest Univ, Sch Phys Sci & Technol, Chongqing 400715, Peoples R China

来源：

MATERIALS TODAY COMMUNICATIONS | 2020年 / 25卷

关键词：

Nitridolithoaluminate; pc-LEDs; Electronic transition; Optical properties; Density functional theory; GENERALIZED GRADIENT APPROXIMATION; OPTICAL-PROPERTIES;

D O I：

10.1016/j.mtcomm.2020.101302

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Many materials have emerged recently to replace the non rare-earth red phosphors in aim to achieve high efficiency in converting blue light into white light and replace the old incandescent light bulbs by new light-emitting diodes (LEDs). Nitridolithoaluminate, Ca[LiAl3N4]:Eu2+ has shown to be a narrow band red-emitting phosphor compound with possibility to be used as a high-power phosphor-converted LEDs (pc-LEDs). In this study we were interested in fundamental understanding of the origin of pc-LED activity by a comparative calculation of the optoelectronic properties of Ca[LiAl3N4] and Ca[LiAl3N4]:Eu2+ compounds. We applied the state of art of density functional theory (DFT) to calculate the band gap values. For the parent compound (Ca [LiAl3N4]), we used the modified Becke-Johnson (mBJ) potential with the generalized gradient approximation (GGA). For the doped compound (Ca[LiAl3N4]:Eu2+), we have considered the strong correlation of Eu-f orbitals with GGA + U approach. Throughout the work, we compared the electronic structures and the optical responses for both compounds. Doping with europium leads to a band gap reduction of the parent compound and a strong absorption in higher energy regions (blue to green), which confirm the potential use of doped Nitridolithoaluminate for pc-LEDs.

引用

页数：8