1. bookVolume 63 (2021): Issue 1 (December 2021)
Journal Details
License
Format
Journal
eISSN
2784-1057
First Published
15 Dec 2012
Publication timeframe
1 time per year
Languages
English
access type Open Access

Structural, Electronic and Optical Properties of ScxGa1-xP Alloys An: Ab Initio Study

Published Online: 22 Dec 2021
Volume & Issue: Volume 63 (2021) - Issue 1 (December 2021)
Page range: 111 - 128
Received: 02 Aug 2021
Accepted: 21 Oct 2021
Journal Details
License
Format
Journal
eISSN
2784-1057
First Published
15 Dec 2012
Publication timeframe
1 time per year
Languages
English
Abstract

The structural, electronic and optical properties of the of ScxGa1-xP alloys have been investigated by using the full-potential plane-wave FP-LAPW method as implemented in the Wien2k code. The exchange-correlation (XC) energy of electrons was treated using the Perdewe-Burke-Ernzerhof parametrization (PBEGGA), and the Tran-Blaha modified Beck-Johnson potential (TB–mBJ). The lattice constant and the bulk modulus have been calculated and analyzed where a deviation from Végard’s law is observed for both.

The calculation of the band structure of binary GaP shows that there is an indirect gap of 2.27 eV, while for the ScxGa1-xP compounds there are direct gaps with values of 1.91 eV, 1, 39 eV, 2.04 eV and 1.849 eV for x = 0.25, 0.5, 0, 75 and 1, respectively.

At ambient pressure, the refractive index and the dielectric constant are in good agreement with the experimental results. The extinction coefficient does not begin to increase until a threshold, which represents the optical gap. This threshold is equal to 1.224 eV and it starts to increase to reach a maximum at an energy of 3.551 eV.

Keywords

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