DFT Study of ScP and AlP in B1, B2, and B3 Phases at Ambient Pressure

Abstract

Structural, electronic, elastic, and dynamic characteristics of scandium phosphide and aluminium phosphide compounds are studied theoretically. The study has been performed for rock salt (B1), CsCl (B2), and zinc blend (B3). We use the density functional theory, which is based on the plane wave basis and the pseudopotential approach, as implemented in the Quantum Espresso Software package. ScP and AlP exhibits metallic behavior in the B1 and B2 phases. The B3 phase of ScP displays a semiconductor characteristic with a broad and straight band gap at X of (1.617). In AlP, the B3 phase exhibits semiconductor characteristics with an indirect band gap at Г-X of (1.60). Both compounds ScP and AlP on B1, B2, and B3 structures report computed ground state parameters. The zinc blend phase is the most stable of the three phases, according to the findings. Our computed results are in good agreement with earlier investigations. The work presented in this article is related to sustainable development goals (SDGs) to transform our world regarding industry, innovation, and infrastructure.

Directional dependency of mechanical properties in gallium phosphide semiconducting material

“…In the case of cubic crystals, there are only three independent constants (C11, C12 and C44) that characterize the material [32][33][34][35]. For an arbitrary crystallographic direction m, the Young modulus E of single crystal may be given by this relationship [31]: (1) Where Sij are the compliance elastic constants and the mi are the cosines of the direction m. The Young modulus E for the direction of the cube axes is readily given by: E = 1/S11 [31].…”

Insights about AlP (001) Surface Reconstructions: A Density Functional Theory Study

“…Furthermore, few theoretical studies have investigated the transition from zinc-blende to rock-salt or ClCs-type structures under high pressures. However, the results suggest that the ZB structure remains stable …”

“…However, the results suggest that the ZB structure remains stable. 20 It is known that the surface terminations modify the electronic properties of the materials due to the low coordination of the most exposed atoms and charge rearrangements. For the III−V family with ZB structure, several studies have reported a rich variety of different surface terminations for the (001) surface.…”