https://doi.org/10.1140/epjp/s13360-021-02270-6
Regular Article
Investigations of the physical behavior of novel polymorphs of indium phosphide from a first-principles perspective
1
Advanced Functional Materials and Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia
2
Center for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590, Lahore, Pakistan
3
Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, 81310, Skudai, Johor, Malaysia
4
Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia
5
Institute of Energy and Environmental Engineering, University of the Punjab, Quaid-e-Azam Campus, 54590, Lahore, Pakistan
6
Faculty of Applied Sciences, Universiti Teknologi MARA (UiTM), 40450, Shah Alam, Selangor, Malaysia
7
Deanship of Scientific Research, University of Bisha, P.O. Box 551, 61922, Bisha, Saudi Arabia
8
College of Science, Physics Department, Alfaisal University, P.O. Box 50927, 11533, Riyadh, Saudi Arabia
Received:
27
July
2021
Accepted:
6
December
2021
Published online:
15
December
2021
Polymorphism has been recognized as a useful tool to govern the behavior of solid materials for different technological applications. In this work, we present new polymorphs of Zinc-Blende (zb) Indium phosphide (InP) in Beryllium Oxide (β-BeO)-, Wurtzite (wz)-, and Silicon Carbide (SiC)- phases and explore their physical behavior from the first-principles perspective. These new polymorphs of InP exhibit hexagonal symmetry where the In3+ and P3− atoms exhibit tetrahedral coordination similar to zb-phase. The lack of imaginary frequencies in the phonon dispersions calculated for the novel InP polymorphs indicates their adequate dynamical stability. Moreover, the new polymorphs exhibited the cohesive energy comparable to that of the zb-phase of InP which indicated them thermodynamically as stable as the zb-phase of InP. The zb-polymorph, wz-polymorph, β-BeO-polymorph, and SiC-polymorph of InP exhibited direct bandgaps of magnitude 1.33, 1.32, 1.47, and 1.31 eV, respectively. The optical absorption by these novel polymorphs approaches to ~ 106 cm−1 in the visible (VI) part of the electromagnetic spectrum that are further evolved to 1.50 × 106 cm−1, 1.61 × 106 cm−1, 1.62 × 106 cm−1, and 1.71 × 106 cm−1 for zb-polymorph, wz-polymorph, β-BeO-polymorph, and SiC-polymorph of InP respectively in the ultraviolet (UV) range. Such high absorption of light points to their potential photovoltaic applications. They also exhibit transparent nature for infrared (IR), VI, and a wide range of UV light that may find interesting applications in optoelectronics. The phase transition of InP at moderate pressure indicates that novel stable polymorphs of InP with interesting features can be accordingly developed for any desired technological application.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-021-02270-6.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2021
