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

Benam Z. H., Arkin H., Akturk E.

COMPUTATIONAL MATERIALS SCIENCE, cilt.140, ss.290-298, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 140
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1016/j.commatsci.2017.09.002
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.290-298
  • Anahtar Kelimeler: Buckled and washboard arsenic phosphorus, Point defects, Density functional theory, ELECTRONIC-STRUCTURE, 1ST-PRINCIPLES, TRANSITION, ADSORPTION
  • Ankara Üniversitesi Adresli: Evet

Özet

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 mu = 1: 19 mu(B) 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. (C) 2017 Elsevier B.V. All rights reserved.