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, Northern Mariana Islands, 01 January 2019, pp.191-199 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume:
  • Doi Number: 10.1007/978-3-030-06209-5_20
  • City: San-Antonio
  • Country: Northern Mariana Islands
  • Page Numbers: pp.191-199
  • Keywords: Silicon, Doping, Boron, Solar cells, CASTEP, GENERALIZED GRADIENT APPROXIMATION, AB-INITIO, ELECTRONIC-STRUCTURE, ELASTIC-CONSTANTS, 1ST-PRINCIPLES
  • Gazi University Affiliated: Yes

Abstract

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.