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First principles study of native defects in InI
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Image of FIG. 1.
FIG. 1.

(Color online) The layered structure of InI with the layers stacked along the b-axis. The large (blue) and small (orange) atoms are In and I, respectively. Each In (I) atom has five I (In) as its nearest neighbors with the In–I bond length being 3.25 Å along b-direction and 3.46 Å in the a-c plane. Each In atom also binds with two other In atoms on the adjacent layer with bond length of 3.57 Å.

Image of FIG. 2.
FIG. 2.

(Color online) Phase diagram for InI, InI2, and InI3. The intersection points and the vertical dashed lines define the chemical potential ranges for different stable phases.

Image of FIG. 3.
FIG. 3.

Calculated formation energies of native defects in InI under In-rich/I-poor (, eV) condition, as a function of Fermi level within the bandgap. The pinning of the Fermi level due to VI and VIn is shown as . Different slopes of energy lines correspond to different defect charge states, as selectively shown in the figure. The point at which the slope changes defines the transition energy level.

Image of FIG. 4.
FIG. 4.

(Color online) Structures of (a) In interstitial in + 1 and (b) I interstitial in the −1 defect charge states, respectively. The large (blue) and small (orange) atoms are In and I, respectively. The squares are meant as a guide to the eye in order to identify the interstitial positions.

Image of FIG. 5.
FIG. 5.

(Color online) Three possible vacancy hopping paths shown as paths , , and for (a) VI, and (b) VIn.


Generic image for table
Table I.

Calculated diffusion barriers in eV of charged In and I-vacancies (,) along the three distinct paths , , and , as shown in Fig. 5.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First principles study of native defects in InI