The Influence of Boron Dopant on the Structural and Mechanical Properties of Silicon: First Principles Study

Ikhmayies S., ÇİFTCİ Y.

Energy Technologies Symposium, San-Antonio, Kuzey Mariana Adaları, 01 Ocak 2019, ss.191-199 identifier identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Cilt numarası:
  • Doi Numarası: 10.1007/978-3-030-06209-5_20
  • Basıldığı Şehir: San-Antonio
  • Basıldığı Ülke: Kuzey Mariana Adaları
  • Sayfa Sayıları: ss.191-199


Boron (B) is usually used to produce p-type silicon to form the base layer in wafer-based silicon solar cells. The main objective of this work is to investigate the influence of B doping on the structural and mechanical properties of silicon. Using CASTEP program, which uses the density functional theory (DFT), with a plane wave basis, the structural, electronic, and mechanical properties of pure Si and the solid solution Si1-xBx (0.0001 <= x <= 0.05) were studied. The structure, density of states, band structure, and elastic properties were computed. It is found that as B concentration increases, the lattice constant increases, Bulk modulus (B), Shear modulus (G), and Young modulus (E) decreases. The ratio G/B decreases and Poisson's ratio (nu) increases. The decrease of G/B and increase of nu mean that brittleness of Si decreases by increasing B concentration.