Point defects in buckled and asymmetric washboard phases of arsenic phosphorus: A first principles study

• Published in: Computational materials science Vol. 140; pp. 290 - 298
• Main Authors: Benam, Z.H., Arkin, H., Aktürk, E.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2017
• Subjects: Buckled and washboard arsenic phosphorus; Density functional theory; Point defects; Buckled and washboard arsenic phosphorus; Density functional theory; Point defects
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2017.09.002

[Display omitted] •Buckled and asymmetric washboard AsP (b-AsP and aw-AsP) have stable structures.•b-AsP and aw-AsP are semiconductor.•b-AsP becomes either metal or narrow band gap semiconductor in the presence of point defects.•aw-AsP is found to be metallic upon defect creation.•aw-AsP with P vacancy has net magnetic moment of m=1.19μB. Based on first-principles plane wave method within density functional theory using the generalized gradient approximation, we investigate the effects of point defects on the electronic and magnetic properties of single-layer phases of AsP. We predict that these properties of buckled and asymmetric washboard structures of AsP can be modified by various kind of point defects including single and divacancy, antisite and substitutions. While single-layer buckled AsP structure displays semiconducting properties, it becomes either metal or narrow band gap semiconductor in the presence of point defects. On the other hand, the nonmagnetic direct-gap semiconductor asymmetric washboard AsP is found to be metallic upon defect creation. All the creation of point defects have zero net magnetic moment, except asymmetric washboard phase of AsP with P vacancy. We calculated μ=1.19μB for relaxed structure of the P-single vacancy. Our results show that free-standing single-layer phases of AsP functionalized by point defects can serve as interconnects between AsP based spintronic devices.