Abstract
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 (beta-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, beta-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 similar to 10(6) cm(-1) in the visible (VI) part of the electromagnetic spectrum that are further evolved to 1.50 x 10(6) cm(-1), 1.61 x 10(6) cm(-1), 1.62 x 10(6) cm(-1), and 1.71 x 10(6) cm(-1) for zb-polymorph, wz-polymorph, beta-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.