Characterization of two-dimensional Ga1-xAlxN ordered alloys with varying chemical composition

Kanli M., Onen A., MOĞULKOÇ A., Durgun E.

COMPUTATIONAL MATERIALS SCIENCE, cilt.167, ss.13-18, 2019 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 167
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.commatsci.2019.05.018
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.13-18
  • Anahtar Kelimeler: 2D materials, III-nitrides, Alloys, Ab initio, DFT, INITIO MOLECULAR-DYNAMICS, TOTAL-ENERGY CALCULATIONS, TRANSITION, MONOLAYER, PHOTOLUMINESCENCE, GROWTH, STATES, BULK
  • Ankara Üniversitesi Adresli: Evet

Özet

Similar to bulk semiconductors, alloying suggests a promising strategy to tailor the fundamental properties of two-dimensional (2D) systems with constituent composition. In that sense, detailed understanding of atomic structure and stability analysis are required to predict and design new 2D alloys. In this paper, we analyze the structural, mechanical, electronic, thermal, and optical properties of monolayer Ga1-xAlxN ordered alloys for varying concentration by using ab initio methods. Following the determination of ground state geometries by taking into account the possibility of segregation, we investigate the stability of the considered structures by phonon spectrum analysis and high temperature molecular dynamics calculations. Our results indicate that the properties of 2D Ga1-xAlxN can be modified continuously by controlling the Al concentration. Tunability of the desired properties broadens the possible usage of 2D semiconductors in nanoscale applications.