EL2--like defects in InP nanowires
| dc.creator | Miwa, R. H. | |
| dc.creator | Schmidt, T. M. | |
| dc.creator | Fazzio, A. | |
| dc.date | 2006-12-12 | |
| dc.date.accessioned | 2026-07-07T07:31:38Z | |
| dc.date.available | 2026-07-07T07:31:38Z | |
| dc.description | We have performed an {\it ab initio} total energy investigation, within the density functional theory (DFT), of antisite defects in InP nanowires (InP$NW$s) grown along the [111] direction. Our total energy results indicate that, (i) P antisites (P$_{\rm In}$) are the most likely antisite defect compared with In antisites (In$_{\rm P}$), and (ii) the formation energies of P and In antisites do not depend on the $NW$ diameter. In particular, thin InP$NW$s, diameters of $\sim$13 Å, the P$_{\rm In}$ antisite exhibits a trigonal symmetry, lying at 0.15 Åfrom the $T_d$ site, followed by a metastable configuration with P$_{\rm In}$ in an interstitial position (1.15 Åfrom the $T_d$ site). We find a P$_{\rm In}$--P dissociation energy of 0.33 eV, and there is no EL2--like center for such a thin InP$NW$. However, EL2--like defects occur by increasing the $NW$ diameter. For diameters of $\sim$18 Å, the P$_{\rm In}$--P dissociation energy increases to 0.53 eV, which is 0.34 eV lower compared with the P$_{\rm In}$--P dissociation energy for InP bulk phase, 0.87 eV. We mapped the atomic displacements and calculated the relaxation energy, Franck--Condon shift, upon single excitation of P$_{\rm In}$ induced states in InP$NW$. The formation (or not) of EL2--like defects, P$_{\rm In}$--P dissociation energy barrier, and the Franck--Condon (FC) energy shift, can be tuned by the $NW$ diameter. | |
| dc.description | 6 pages, 6 figures | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0612299 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0612299 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/118822 | |
| dc.subject | Materials Science | |
| dc.title | EL2--like defects in InP nanowires | |
| dc.type | text |