Calculation of Electronic Structure and Energy band of InP in Nanowire and Bulk and Using Pseudopotential

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Salehi Hamdollah; Tolabinejad Hossein

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Journal Paper

Paper Information

Journal: Iranian Journal of Applied Physics Year:1401 | Volume:12 | Issue:3 ( پیاپی30) Page(s): 62-75

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Information Journal Paper

Title

Calculation of Electronic Structure and Energy band of InP in Nanowire and Bulk and Using Pseudopotential

Author(s)

Salehi Hamdollah | Tolabinejad Hossein | Issue Writer Certificate

Keywords

InPQ4

Density Functional Theory (DFT)Q4

Pseudo-potentialQ4

CompressibilityQ4

Band StructureQ4

NanowiresQ4

Abstract

In this paper, electronic and structural properties such as lattice constant, energy Band Structure, and density of states of InP in bulk and nanowire are calculated. The calculations have been performed using the Pseudopotential method in the framework of density functional theory (DFT) with local density approximation (LDA), and generalized gradient approximation (GGA) by Quantum Espresso package. The results show a direct bandgap of 1. 4 eV at the Γ point in the Brillouin zone and have not cut the Fermi level, with a good agreement with the available experimental results. Also, Band Structure in Nanowires of about 1. 49 eV was calculated, which shows an increased bulk state. The calculated results show good agreement with the available experimental results.

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