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Erschienen in: Journal of Materials Science 11/2018

06.03.2018 | Computation

Structure, bonding, stability, electronic, thermodynamic and thermoelectric properties of six different phases of indium nitride

verfasst von: Vipin Kumar, Debesh R. Roy

Erschienen in: Journal of Materials Science | Ausgabe 11/2018

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Abstract

Density functional investigation is carried out on the structure and bonding, stability, electronic, thermodynamic and thermoelectric properties on the six different phases of indium nitride. In addition to the monolayer hexagonal, zinc blende, wurtzite and rock salt, two more new possible phases, viz. caesium chloride and nickel arsenide, are also explored. The calculated crystal parameters for all six phases are compared with available experimental and theoretical values. Band structure and density of states are predicted for understanding their behaviour in metal–insulator–semiconductor domains as well as the contribution of their different atomic orbitals around the valence and conduction band edges. Phonon dispersion curves are generated to understand the dynamical stability of the considered indium nitride phases. Further, a detail comparative study is performed on various thermodynamic and thermoelectric properties of the dynamically stable indium nitride phases. An electron density contour is also generated for the stable phases to understand the nature bonding between indium and nitride in those phases.
Literatur
1.
Zurück zum Zitat Queren D, Avramescu A, Brüderl G, Breidenassel A, Schillgalies M, Lutgen S, Strau U (2009) 500 nm electrically driven InGaN based laser diodes. Appl Phys Lett 94:081119 CrossRef Queren D, Avramescu A, Brüderl G, Breidenassel A, Schillgalies M, Lutgen S, Strau U (2009) 500 nm electrically driven InGaN based laser diodes. Appl Phys Lett 94:081119 CrossRef
2.
Zurück zum Zitat Zhang J, Kutlu S, Liu G, Tansu N (2011) High-temperature characteristics of Seebeck coefficients for AlInN alloys grown by metalorganic vapor phase epitaxy. J Appl Phys 110:043710 CrossRef Zhang J, Kutlu S, Liu G, Tansu N (2011) High-temperature characteristics of Seebeck coefficients for AlInN alloys grown by metalorganic vapor phase epitaxy. J Appl Phys 110:043710 CrossRef
3.
Zurück zum Zitat Veal D, McConville CF, Schaff WJ (2009) Indium nitride and related alloys. Taylor & Francis, London CrossRef Veal D, McConville CF, Schaff WJ (2009) Indium nitride and related alloys. Taylor & Francis, London CrossRef
4.
Zurück zum Zitat Bierwagen O, Choi S, Speck JS (2011) Hall and seebeck profiling: determining surface, interface, and bulk electron transport properties in unintentionally doped InN. Phys Rev B 84:235302 CrossRef Bierwagen O, Choi S, Speck JS (2011) Hall and seebeck profiling: determining surface, interface, and bulk electron transport properties in unintentionally doped InN. Phys Rev B 84:235302 CrossRef
5.
Zurück zum Zitat Sztein A, Ohta H, Bowers JE, DenBaars SP, Nakamura S (2011) High temperature thermoelectric properties of optimized InGaN. J Appl Phys 110:123709 CrossRef Sztein A, Ohta H, Bowers JE, DenBaars SP, Nakamura S (2011) High temperature thermoelectric properties of optimized InGaN. J Appl Phys 110:123709 CrossRef
6.
Zurück zum Zitat Wu J, Walukiewicz W, Yu KM, Ager Iii JW, Haller EE, Lu H, Nanishi Y (2002) Unusual properties of the fundamental band gap of InN. Appl Phys Lett 80:3967–3969 CrossRef Wu J, Walukiewicz W, Yu KM, Ager Iii JW, Haller EE, Lu H, Nanishi Y (2002) Unusual properties of the fundamental band gap of InN. Appl Phys Lett 80:3967–3969 CrossRef
7.
Zurück zum Zitat Ghosh K, Rathore JS, Laha A (2017) Tuning the effective band gap and finding the optimal growth condition of InN thin films on GaN/sapphire substrates by plasma assisted molecular beam epitaxy technique. Superlattices Microstruct 101:405–414 CrossRef Ghosh K, Rathore JS, Laha A (2017) Tuning the effective band gap and finding the optimal growth condition of InN thin films on GaN/sapphire substrates by plasma assisted molecular beam epitaxy technique. Superlattices Microstruct 101:405–414 CrossRef
8.
Zurück zum Zitat Ambacher O (1998) Growth and applications of group III-nitrides. J Phys Appl Phys 31:2653 CrossRef Ambacher O (1998) Growth and applications of group III-nitrides. J Phys Appl Phys 31:2653 CrossRef
9.
Zurück zum Zitat Elahi SM, Salehi H, Abolhassani MR, Farzan M (2016) A comparison of the structural, electronic, optical and elastic properties of wurtzite, zinc-blende and rock salt TlN: a DFT study. Acta Phys Pol A 130:758–768 CrossRef Elahi SM, Salehi H, Abolhassani MR, Farzan M (2016) A comparison of the structural, electronic, optical and elastic properties of wurtzite, zinc-blende and rock salt TlN: a DFT study. Acta Phys Pol A 130:758–768 CrossRef
10.
Zurück zum Zitat Dick KA, Caroff P, Bolinsson J, Messing ME, Johansson J, Deppert K, Samuelson L (2010) Control of III–V nanowire crystal structure by growth parameter tuning. Semicond Sci Technol 25:024009 CrossRef Dick KA, Caroff P, Bolinsson J, Messing ME, Johansson J, Deppert K, Samuelson L (2010) Control of III–V nanowire crystal structure by growth parameter tuning. Semicond Sci Technol 25:024009 CrossRef
11.
Zurück zum Zitat Peng F, Han Y, Fu H, Cheng X (2008) Phase transition, and elastic and thermodynamic properties of InN derived from first-principles and the quasi-harmonic Debye model (b). Physica status solidi 245:2743–2748 CrossRef Peng F, Han Y, Fu H, Cheng X (2008) Phase transition, and elastic and thermodynamic properties of InN derived from first-principles and the quasi-harmonic Debye model (b). Physica status solidi 245:2743–2748 CrossRef
12.
Zurück zum Zitat Jung WS, Han OH, Chae SA (2007) Characterization of wurtzite indium nitride synthesized from indium oxide by In-115 MAS NMR spectroscopy. Mater Lett 61:3413–3415 CrossRef Jung WS, Han OH, Chae SA (2007) Characterization of wurtzite indium nitride synthesized from indium oxide by In-115 MAS NMR spectroscopy. Mater Lett 61:3413–3415 CrossRef
13.
Zurück zum Zitat Miura A, Takei T, Kumada N (2012) Synthesis of wurtzite-type InN crystals by low-temperature nitridation of LiInO2 using NaNH2 flux. Cryst Growth Des 12:4545–4547 CrossRef Miura A, Takei T, Kumada N (2012) Synthesis of wurtzite-type InN crystals by low-temperature nitridation of LiInO2 using NaNH2 flux. Cryst Growth Des 12:4545–4547 CrossRef
14.
Zurück zum Zitat Zhuang HL, Singh AK, Hennig RG (2013) Computational discovery of single-layer III–V materials. Phys Rev B 87:165415 CrossRef Zhuang HL, Singh AK, Hennig RG (2013) Computational discovery of single-layer III–V materials. Phys Rev B 87:165415 CrossRef
15.
Zurück zum Zitat Goldhahn R, Winzer AT, Cimalla V, Ambacher O, Cobet C, Richter W, Schaff WJ (2004) Anisotropy of the dielectric function for wurtzite InN. Superlattices Microstruct 36:591–597 CrossRef Goldhahn R, Winzer AT, Cimalla V, Ambacher O, Cobet C, Richter W, Schaff WJ (2004) Anisotropy of the dielectric function for wurtzite InN. Superlattices Microstruct 36:591–597 CrossRef
16.
Zurück zum Zitat Araujo RB, De Almeida JS, Ferreira Da Silva A (2013) Electronic properties of III-nitride semiconductors: a first-principles investigation using the Tran–Blaha modified Becke–Johnson potential. J Appl Phys 114:183702 CrossRef Araujo RB, De Almeida JS, Ferreira Da Silva A (2013) Electronic properties of III-nitride semiconductors: a first-principles investigation using the Tran–Blaha modified Becke–Johnson potential. J Appl Phys 114:183702 CrossRef
17.
Zurück zum Zitat Zhang M, Zhang C, Liang D, Zhang R, Lu P, Wang S (2017) Structural and elastic properties of zinc-blende and wurtzite InN 1-x Bi x alloys. J Alloy Compd 708:323–327 CrossRef Zhang M, Zhang C, Liang D, Zhang R, Lu P, Wang S (2017) Structural and elastic properties of zinc-blende and wurtzite InN 1-x Bi x alloys. J Alloy Compd 708:323–327 CrossRef
18.
Zurück zum Zitat Kushwaha AK (2016) Lattice dynamical properties of group-III Nitrides AN (A = B, Al, Ga and In) in zinc-blende phase. Int J Thermophys 37:3–30 CrossRef Kushwaha AK (2016) Lattice dynamical properties of group-III Nitrides AN (A = B, Al, Ga and In) in zinc-blende phase. Int J Thermophys 37:3–30 CrossRef
19.
Zurück zum Zitat Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864 CrossRef Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864 CrossRef
20.
Zurück zum Zitat Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140:A1133 CrossRef Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140:A1133 CrossRef
21.
Zurück zum Zitat Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865 CrossRef Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865 CrossRef
22.
Zurück zum Zitat Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Dal Corso A (2009) QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 21:395502 CrossRef Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Dal Corso A (2009) QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 21:395502 CrossRef
23.
Zurück zum Zitat Ashcroft NW, Mermin ND (1976) Solid state physics. Cengage Learning. Inc., New York Ashcroft NW, Mermin ND (1976) Solid state physics. Cengage Learning. Inc., New York
24.
Zurück zum Zitat Kokalj A (2003) Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale. Comput Mater Sci 28:155–168 CrossRef Kokalj A (2003) Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale. Comput Mater Sci 28:155–168 CrossRef
25.
Zurück zum Zitat Yip S (ed) (2007) Handbook of materials modeling. Springer, Berlin Yip S (ed) (2007) Handbook of materials modeling. Springer, Berlin
26.
Zurück zum Zitat Baroni S, De Gironcoli S, Dal Corso A, Giannozzi P (2001) Phonons and related crystal properties from density-functional perturbation theory. Rev Mod Phys 73:515–562 CrossRef Baroni S, De Gironcoli S, Dal Corso A, Giannozzi P (2001) Phonons and related crystal properties from density-functional perturbation theory. Rev Mod Phys 73:515–562 CrossRef
27.
Zurück zum Zitat Madsen GK, Singh DJ (2006) BoltzTraP. A code for calculating band-structure dependent quantities. Comput Phys Commun 175:67–71 CrossRef Madsen GK, Singh DJ (2006) BoltzTraP. A code for calculating band-structure dependent quantities. Comput Phys Commun 175:67–71 CrossRef
28.
Zurück zum Zitat Scheidemantel TJ, Ambrosch-Draxl C, Thonhauser T, Badding JV, Sofo JO (2003) Transport coefficients from first-principles calculations. Phys Rev B 68:125210 CrossRef Scheidemantel TJ, Ambrosch-Draxl C, Thonhauser T, Badding JV, Sofo JO (2003) Transport coefficients from first-principles calculations. Phys Rev B 68:125210 CrossRef
29.
Zurück zum Zitat Jodin L, Tobola J, Pecheur P, Scherrer H, Kaprzyk S (2004) Effect of substitutions and defects in half-Heusler FeVSb studied by electron transport measurements and KKR-CPA electronic structure calculations. Phys Rev B 70:184207 CrossRef Jodin L, Tobola J, Pecheur P, Scherrer H, Kaprzyk S (2004) Effect of substitutions and defects in half-Heusler FeVSb studied by electron transport measurements and KKR-CPA electronic structure calculations. Phys Rev B 70:184207 CrossRef
30.
Zurück zum Zitat Stampfl C, Van de Walle CG (1999) Density-functional calculations for III–V nitrides using the local-density approximation and the generalized gradient approximation. Phys Rev B 59:5521 CrossRef Stampfl C, Van de Walle CG (1999) Density-functional calculations for III–V nitrides using the local-density approximation and the generalized gradient approximation. Phys Rev B 59:5521 CrossRef
31.
Zurück zum Zitat Saoud FS, Plenet JC, Henini M (2012) Structural, electronic and vibrational properties of InN under high pressure. Physica B 407:1008–1013 CrossRef Saoud FS, Plenet JC, Henini M (2012) Structural, electronic and vibrational properties of InN under high pressure. Physica B 407:1008–1013 CrossRef
32.
Zurück zum Zitat Mancera L, Rodríguez JA, Takeuchi N (2004) Theoretical study of the stability of wurtzite, zinc-blende, NaCl and CsCl phases in group IIIB and IIIA nitrides (b). Physica status solidi 241:2424–2428 CrossRef Mancera L, Rodríguez JA, Takeuchi N (2004) Theoretical study of the stability of wurtzite, zinc-blende, NaCl and CsCl phases in group IIIB and IIIA nitrides (b). Physica status solidi 241:2424–2428 CrossRef
33.
Zurück zum Zitat Furthmüller J, Hahn PH, Fuchs F, Bechstedt F (2005) Band structures and optical spectra of InN polymorphs: influence of quasiparticle and excitonic effects. Phys Rev B 72:205106 CrossRef Furthmüller J, Hahn PH, Fuchs F, Bechstedt F (2005) Band structures and optical spectra of InN polymorphs: influence of quasiparticle and excitonic effects. Phys Rev B 72:205106 CrossRef
34.
Zurück zum Zitat Wang Y, Yin H, Cao R, Zahid F, Zhu Y, Liu L, Guo H (2013) Electronic structure of III–V zinc-blende semiconductors from first principles. Phys Rev B 87:235203 CrossRef Wang Y, Yin H, Cao R, Zahid F, Zhu Y, Liu L, Guo H (2013) Electronic structure of III–V zinc-blende semiconductors from first principles. Phys Rev B 87:235203 CrossRef
35.
Zurück zum Zitat Wyckoff RWG (1963) Fluorite structure, vol 1. Crystal structures. Interscience Publishers, New York, p 239 Wyckoff RWG (1963) Fluorite structure, vol 1. Crystal structures. Interscience Publishers, New York, p 239
36.
Zurück zum Zitat Ueno M, Yoshida M, Onodera A, Shimomura O, Takemura K (1994) Stability of the wurtzite-type structure under high pressure: GaN and InN. Phys Rev B 49:14 CrossRef Ueno M, Yoshida M, Onodera A, Shimomura O, Takemura K (1994) Stability of the wurtzite-type structure under high pressure: GaN and InN. Phys Rev B 49:14 CrossRef
37.
Zurück zum Zitat Duan M-Y, He L, Xu M et al (2010) Structural, electronic, and optical properties of wurtzite and rocksalt InN under pressure. Phys Rev B 81:033102 CrossRef Duan M-Y, He L, Xu M et al (2010) Structural, electronic, and optical properties of wurtzite and rocksalt InN under pressure. Phys Rev B 81:033102 CrossRef
38.
Zurück zum Zitat Xia Q, Xia H, Ruoff AL (1994) New crystal structure of indium nitride: a pressure-induced rocksalt phase. Mod Phys Lett B 08:345–350 CrossRef Xia Q, Xia H, Ruoff AL (1994) New crystal structure of indium nitride: a pressure-induced rocksalt phase. Mod Phys Lett B 08:345–350 CrossRef
39.
Zurück zum Zitat Christensen NE, Gorczyca I (1994) Optical and structural properties of III–V nitrides under pressure. Phys Rev B 50:4397–4415 CrossRef Christensen NE, Gorczyca I (1994) Optical and structural properties of III–V nitrides under pressure. Phys Rev B 50:4397–4415 CrossRef
40.
Zurück zum Zitat Dufek P, Blaha P, Schwarz K (1994) Applications of Engel and Vosko’s generalized gradient approximation in solids. Phys Rev B 50:7279 CrossRef Dufek P, Blaha P, Schwarz K (1994) Applications of Engel and Vosko’s generalized gradient approximation in solids. Phys Rev B 50:7279 CrossRef
41.
Zurück zum Zitat Borges PD, Scolfaro L (2014) Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations. J Appl Phys 116:223706 CrossRef Borges PD, Scolfaro L (2014) Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations. J Appl Phys 116:223706 CrossRef
42.
Zurück zum Zitat Becke AD, Johnson ER (2006) A simple effective potential for exchange. Chicago Becke AD, Johnson ER (2006) A simple effective potential for exchange. Chicago
43.
Zurück zum Zitat Semchinova OK, Aderhold J, Graul J, Filimonov A, Neff H (2003) Photoluminescence, depth profile, and lattice instability of hexagonal InN films. Appl Phys Lett 83:5440–5442 CrossRef Semchinova OK, Aderhold J, Graul J, Filimonov A, Neff H (2003) Photoluminescence, depth profile, and lattice instability of hexagonal InN films. Appl Phys Lett 83:5440–5442 CrossRef
44.
Zurück zum Zitat Jin H, Zhao GL, Bagayoko D (2007) Calculated optical properties of wurtzite InN. J Appl Phys 101:033123 CrossRef Jin H, Zhao GL, Bagayoko D (2007) Calculated optical properties of wurtzite InN. J Appl Phys 101:033123 CrossRef
45.
Zurück zum Zitat Perdew JP, Yang W, Burke K et al (2017) Understanding band gaps of solids in generalized Kohn–Sham theory. Proc Natl Acad Sci USA 114:2801–2806 CrossRef Perdew JP, Yang W, Burke K et al (2017) Understanding band gaps of solids in generalized Kohn–Sham theory. Proc Natl Acad Sci USA 114:2801–2806 CrossRef
46.
Zurück zum Zitat Pauling L (1960) The nature of the chemical bond and the structure of molecules and crystals: an introduction to modern structural chemistry, vol 18. Cornell University Press, Ithaca Pauling L (1960) The nature of the chemical bond and the structure of molecules and crystals: an introduction to modern structural chemistry, vol 18. Cornell University Press, Ithaca
Metadaten
Titel
Structure, bonding, stability, electronic, thermodynamic and thermoelectric properties of six different phases of indium nitride
verfasst von
Vipin Kumar
Debesh R. Roy
Publikationsdatum
06.03.2018
Verlag
Springer US
Erschienen in
Journal of Materials Science / Ausgabe 11/2018
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-018-2176-9

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