Xi, J.Q. (2017) First-Principles Study of Point Defect Behavior at Interfaces and In-Plane Strain Fields. Ph.D. Thesis, University of Tennessee, Knoxville.
https://trace.tennessee.edu/utk_graddiss/4718

has been cited by the following article:

• TITLE: First-Principles Investigation of Charge Transfer Mechanism of B-Doped 3C-SiC Semiconductor Material

  AUTHORS: Abdullahi Alkali Dauda, Muhammad Yusuf Onimisi, Adeyemi Joshua Owolabi, Hammed Adeneyi Lawal, Hassan Muhammad Gambo, Bashir Mohammed Aliyu, Surajo Bala, Muhammad Lamido Madugu, Muhammad Abdurrahman Nainna, Johnson Akinade Bamikole

  KEYWORDS: First-Principles Calculations, DFT, Boron (B)-Doped 3C-SiC, Charge Transfer

  JOURNAL NAME: World Journal of Condensed Matter Physics, Vol.14 No.2, May 28, 2024

  ABSTRACT: This study delves into the charge transfer mechanism of boron (B)-doped 3C-SiC through first-principles investigations. We explore the effects of B doping on the electronic properties of 3C-SiC, focusing on a 12.5% impurity concentration. Our comprehensive analysis encompasses structural properties, electronic band structures, and charge density distributions. The optimized lattice constant and band gap energy of 3C-SiC were found to be 4.373 Å and 1.36 eV respectively, which is in agreement with previous research (Bui, 2012; Muchiri et al., 2018). Our results show that B doping narrows the band gap, enhances electrical conductivity, and influences charge transfer interactions. The charge density analysis reveals substantial interactions between B dopants and surrounding carbon atoms. This work not only enhances our understanding of the material’s electronic properties, but also highlights the importance of charge density analysis for characterizing charge transfer mechanisms and their implications in the 3C-SiC semiconductors.