Journal of Nuclear Science, Engineering and Technology (JONSAT)
In cooperation with the Iranian Nuclear Society

Investigation of structural, optical, and thermal properties of indium nitride in high pressure phases

Document Type : Scientific Note

Authors

H. Salehi
N. Navasr

Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, P.O.Box: 6135783151, Ahvaz – Iran

https://doi.org/10.24200/nst.2020.1154
Abstract
In this paper, the structural, electronic, optical, and thermal properties of indium nitride in the pressure phases are investigated. The calculations are performed using the pseudopotential method in the framework of density functional theory and by using the quantum-espresso Package. In the calculations, the exchange-correlation terms of LDA, GGA, and PBE0 approximation are used. The results show that indium nitride retains its semiconducting properties under the pressure phase and has a static refractive index of 2.75. And the largest part in the valence band is related to the orbital s of the N atom and in the conduction band is to the orbitals of s and p of the In atom. The results of the optical properties show that the band structure approximation corresponds to the imaginary contribution of the dielectric function as well as the approximate equality of the bandgap to the optical bandgap. The results are consistent with other available data.

Highlights

1. H. Lu, W.J. Schaff, L.F. Eastman, Surface chemical modification of In N for sensor application, Applied Physics, 96, 3577-3579 (2004).

 

2. C.M. Fang, C.A.de Wijs, Phonon spectrum and thermal properties of cubic Si3N4 from first-principles calculations, Journal of Applied physics, 93, 5175 (2003).

 

3. P. Giannozzi, S. Baroni, N. Bonini, Quantum Espresso: a modular and open-source software project for quantumsimulations of materials, Condensed Matter, 21, 395502 (2009).

 

4. G.B. Bachelet, D.R. Hamann, M. Shluter, Pseudopotentials that work: From H to Pu, Physical Review, B 26, 4199 (1982).

 

5. Z. Qian, et al, Experimental studies of lattic dynamica properties in indium nitride, Condensed Matter, 16, R381 (2004).

 

6. Z. Javdani, Investigation of structural and magnetic properties using density functional theory of Strontium mono ferrite(SrFe2O4) composition, Master Thesis, Shahid Chamran University of Ahvaz, (1391) (In Persian).

 

7. I. Vurgaftman, J.R. Meyer, L.R. Ram-Mohan, Band Parameters for III-V compound semiconductorestheir alloyas, J. Appl. Phys, 89, No.11, 5815 (2001).

 

8. S.Q. Wang, H.Q. Ye, Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure, Physical Review, B 66, 235111 (2002).

 

9. A.M. Sanchez, Electronic structure and optical properties of III-N nanowires, PhD Theses, University of Valencia  (2010).

 

10. J. Furthmuller, F. Bechestedt, Band structures and optical spectra of InNpolimorphs: Influence of quasiparticleand exeitonic effects, Physical Review, B72, 205106 (2005).

Keywords

Density functional theory
Indium nitride
Band gap
Optical gap
1. H. Lu, W.J. Schaff, L.F. Eastman, Surface chemical modification of In N for sensor application, Applied Physics, 96, 3577-3579 (2004).
 
2. C.M. Fang, C.A.de Wijs, Phonon spectrum and thermal properties of cubic Si3N4 from first-principles calculations, Journal of Applied physics, 93, 5175 (2003).
 
3. P. Giannozzi, S. Baroni, N. Bonini, Quantum Espresso: a modular and open-source software project for quantumsimulations of materials, Condensed Matter, 21, 395502 (2009).
 
4. G.B. Bachelet, D.R. Hamann, M. Shluter, Pseudopotentials that work: From H to Pu, Physical Review, B 26, 4199 (1982).
 
5. Z. Qian, et al, Experimental studies of lattic dynamica properties in indium nitride, Condensed Matter, 16, R381 (2004).
 
6. Z. Javdani, Investigation of structural and magnetic properties using density functional theory of Strontium mono ferrite(SrFe2O4) composition, Master Thesis, Shahid Chamran University of Ahvaz, (1391) (In Persian).
 
7. I. Vurgaftman, J.R. Meyer, L.R. Ram-Mohan, Band Parameters for III-V compound semiconductorestheir alloyas, J. Appl. Phys, 89, No.11, 5815 (2001).
 
8. S.Q. Wang, H.Q. Ye, Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure, Physical Review, B 66, 235111 (2002).
 
9. A.M. Sanchez, Electronic structure and optical properties of III-N nanowires, PhD Theses, University of Valencia  (2010).
 
10. J. Furthmuller, F. Bechestedt, Band structures and optical spectra of InNpolimorphs: Influence of quasiparticleand exeitonic effects, Physical Review, B72, 205106 (2005).
Journal of Nuclear Science, Engineering and Technology (JONSAT)
Volume 41, Issue 3 - Serial Number 93
November 2020
Pages 155-161

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