Volume 122, Number 6, June 2018
|Number of page(s)||7|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||06 August 2018|
Boron: An effective dopant for aluminum phosphide
1 Physics of Department, China Three Gorges University - Yichang, 443002, China
2 College of Communication Engineering, Chengdu University of Information Technology - Chengdu, 610225, China
Received: 23 April 2018
Accepted: 6 July 2018
The properties and electronic structures for boron doped bulk and monolayer AlP are studied by using the full potential linearized augmented plane-wave method. Calculations indicate, as the BP (boron substituting phosphorus), Bint (interstitial), and BAl (boron substituting aluminium) doped configurations formed, that AlP would be half-metallic ferromagnet, non-magnetic metal, and semiconductor. The band gaps for the BAl doped configurations express non-linear behaviour with varying boron compositions. Formation energies indicate that BP, BAl and BAl+BP defects could be realized experimentally. The AlP with BAl+BP defects still preserve half-metallic ferromagnetism. Monolayer AlP with BP or BAl defects still remain a semiconductor, while boron adsorbed on P or Al sites, monolayer AlP would be a non-magnetic metal. Formation energies imply that monolayer AlP with BP or BAl defects could be realized experimentally. The absorption energies indicate that boron chemically absorbs on monolayer AlP at room temperature. Our investigations indicate that boron is a promising dopant, and could be utilized to modify the AlP's properties.
PACS: 73.61.Ey – III-V semiconductors / 73.20.Hb – Impurity and defect levels; energy states of adsorbed species
© EPLA, 2018
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