| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5457189 | Solid State Communications | 2017 | 6 Pages |
Abstract
Four potential novel phases of AlP (Pmn21-AlP, Pbam-AlP, Pbca-AlP and bct-AlP) are proposed in this study and the stabilities are verified by the enthalpy, independent elastic constants and phonon dispersion spectra. The electronic and mechanical properties of ten AlP phases are studied and the electronic properties are calculated by hybrid functional. All the ten phases possess the properties of semiconductor. Pmn21-AlP and Pbam-AlP have electronic advantages over wz-AlP and zb-AlP at 0Â GPa for their direct band gaps. Our calculated band gaps are 3.22, 3.27, 3.47, 3.04, 2.57, 0.62, 1.38, 3.34, 2.09 and 2.71Â eV for Pmn21-AlP, Pbam-AlP, Pbca-AlP, bct-AlP, cI24-AlP, hR18-AlP, oC12-AlP, wz-AlP, zb-AlP, and Cmcm-AlP, respectively. Additionally, Pmn21-AlP, Pbam-AlP, Pbca-AlP, bct-AlP, cI24-AlP, hR18-AlP, wz-AlP, and Cmcm-AlP behave in a ductile manner, and oC12-AlP and zb-AlP behave in a brittle manner.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Ruike Yang, Chuanshuai Zhu, Qun Wei, Dongyun Zhang,