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

^(a) fansw1129@126.com

Received: 23 April 2018
Accepted: 6 July 2018

Abstract

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 B_P (boron substituting phosphorus), B_int (interstitial), and B_Al (boron substituting aluminium) doped configurations formed, that AlP would be half-metallic ferromagnet, non-magnetic metal, and semiconductor. The band gaps for the B_Al doped configurations express non-linear behaviour with varying boron compositions. Formation energies indicate that B_P, B_Al and B_Al+B_P defects could be realized experimentally. The AlP with B_Al+B_P defects still preserve half-metallic ferromagnetism. Monolayer AlP with B_P or B_Al 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 B_P or B_Al 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.