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Density functional theory analysis of dopants in cupric oxide

หน่วยงาน Nanyang Technological University, Singapore

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ชื่อเรื่อง : Density functional theory analysis of dopants in cupric oxide
นักวิจัย : Peng, Yuan , Zhang, Zhen , Pham, Thien Viet , Zhao, Yang , Wu, Ping , Wang, Junling
คำค้น : DRNTU::Engineering::Materials::Metallic materials.
หน่วยงาน : Nanyang Technological University, Singapore
ผู้ร่วมงาน : -
ปีพิมพ์ : 2555
อ้างอิง : Peng, Y., Zhang, Z., Pham, T. V., Zhao, Y., Wu, P., & Wang, J. (2012). Density functional theory analysis of dopants in cupric oxide. Journal of Applied Physics, 111(10), 103708. , 0021-8979 , http://hdl.handle.net/10220/9261 , http://dx.doi.org/10.1063/1.4719059
ที่มา : -
ความเชี่ยวชาญ : -
ความสัมพันธ์ : Journal of applied physics
ขอบเขตของเนื้อหา : -
บทคัดย่อ/คำอธิบาย :

Fabrication of both p-type and n-type cupric oxide is of great importance for the large-scale photovoltaic application. Our first-principles density functional theory calculations confirm that copper vacancy can lead to good p-type conduction in CuO, while oxygen vacancy is a deep donor. To investigate electrical conduction in CuO, we calculated the defect formation energies as well as their ionization levels for several potential acceptors and donors. Our results indicate that Li and Na are shallow acceptors and their formation energies are low in oxygen rich environment. However, it is also found that n-type conduction is relatively hard to induce by donors, as most donors have deep transition levels in the band gap and/or high formation energies. Hf and Zr have the shallowest ionization levels of around 0.2 eV below the conduction band minimum, but their formation energies are relatively high, limiting the electrical conductivity of doped CuO. Our study explains why it is hard to obtain n-type conduction in CuO.

บรรณานุกรม :
Peng, Yuan , Zhang, Zhen , Pham, Thien Viet , Zhao, Yang , Wu, Ping , Wang, Junling . (2555). Density functional theory analysis of dopants in cupric oxide.
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Peng, Yuan , Zhang, Zhen , Pham, Thien Viet , Zhao, Yang , Wu, Ping , Wang, Junling . 2555. "Density functional theory analysis of dopants in cupric oxide".
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Peng, Yuan , Zhang, Zhen , Pham, Thien Viet , Zhao, Yang , Wu, Ping , Wang, Junling . "Density functional theory analysis of dopants in cupric oxide."
    กรุงเทพมหานคร : Nanyang Technological University, Singapore, 2555. Print.
Peng, Yuan , Zhang, Zhen , Pham, Thien Viet , Zhao, Yang , Wu, Ping , Wang, Junling . Density functional theory analysis of dopants in cupric oxide. กรุงเทพมหานคร : Nanyang Technological University, Singapore; 2555.