Abstract
The structural and optoelectronic properties of AlxGa1−xN (x = 0, 0.125, 0.375, 0.625, 0.875, and 1) semiconductors are studied in detail by applying the full-potential linearized augmented plane-wave method in density functional theory in WIEN2k software. The lattice parameter, the bulk modulus, and its pressure derivative are calculated using the Perdew–Burke–Ernzerhof generalized gradient approximation and by fitting the calculated total energy to the Murnaghan equation. These parameters are found to be in excellent agreement with experimental and theoretical results for both the GaN and AlN compounds. For the Al0.125Ga0.875N, Al0.375Ga0.625N, Al0.625Ga0.375N, and Al0.875Ga0.125N alloys, because of the lack of the theoretical and experimental data, our results can be considered as first predictions. The Tran–Blaha modified Becke–Johnson approach (TB-mBJ) is applied to determine the optoelectronic properties. The results demonstrate that GaN and the AlxGa1−xN alloys with x = 0.125, 0.375, 0.625, and 0.875 have a direct Γ–Γ bandgap, whereas the binary AlN compound has an indirect Γ–X bandgap. Furthermore, the optical properties, such as the dielectric function, refractive index, reflectivity, absorption coefficient, and energy loss function, are presented and discussed in detail; their wide bandgap means that these compounds can be applied in optoelectronic devices for application in the main parts of the ultraviolet and visible spectrum.
Similar content being viewed by others
References
Davis, R.F.: III–V nitrides for electronic and optoelectronic applications. Proc. IEEE 79(5), 702–712 (1991)
Nuese, C.: III–V alloys for optoelectronic applications. J. Electron. Mater. 6(3), 253–293 (1977)
Nakamura, S., Chichibu, S.F.: Introduction to Nitride Semiconductor Blue Lasers and Light Emitting Diodes. CRC Press, Boca Raton (2000)
Ou, S.L., Wuu, D.S., Liu, S.P., Fu, Y.C., Huang, S.C., Horng, R.H.: Pulsed laser deposition of ITO/AZO transparent contact layers for GaN LED applications. Opt. Express 19(17), 16244–16251 (2011)
Uchida, S., Takeya, M., Ikeda, S., Mizuno, T., Fujimoto, T., Matsumoto, O., Goto, S., Tojyo, T., Ikeda, M.: Recent progress in high-power blue-violet lasers. IEEE J. Sel. Top. Quantum Electron. 9(5), 1252–1259 (2003)
Del Alamo, J.A.: Nanometre-scale electronics with III–V compound semiconductors. Nature 479(7373), 317 (2011)
Mitrofanov, O., Manfra, M.: Mechanisms of gate lag in GaN/AlGaN/GaN high electron mobility transistors. Superlattice Microstruct 34(1–2), 33–53 (2003)
Mishra, U.K., Shen, L., Kazior, T.E., Wu, Y.-F.: GaN-based RF power devices and amplifiers. Proc. IEEE 96(2), 287–305 (2008)
Johnson, N.M., Nurmikko, A.V., DenBaars, S.P.: Blue diode lasers. Phys. Today 53(10), 31–36 (2000)
Van Schalkwyk, L.: Development and Characterization of a Tuneable AlGaN-Based Solar-Blind UV-Sensitive Schottky Photodiode. University of Pretoria, Pretoria (2015)
Kohn, W., Sham, L.J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140(4A), A1133 (1965)
Hohenberg, P., Kohn, W.: Inhomogeneous electron gas. Phys. Rev. 136(3B), B864 (1964)
Petersen, M., Wagner, F., Hufnagel, L., Scheffler, M., Blaha, P., Schwarz, K.: Improving the efficiency of FP-LAPW calculations. arXiv preprint cond-mat/9902277 (1999)
Blaha, P.: WIEN2k (Karlheinz Schwarz, Techn. Universität Wien, Austria). ISBN 3950103112 (2001)
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865 (1996)
Koller, D., Tran, F., Blaha, P.: Improving the modified Becke-Johnson exchange potential. Phys. Rev. B 85(15), 155109 (2012)
Koller, D., Tran, F., Blaha, P.: Merits and limits of the modified Becke-Johnson exchange potential. Phys. Rev. B 83(19), 195134 (2011)
Bouckaert, L.P., Smoluchowski, R., Wigner, E.: Theory of Brillouin zones and symmetry properties of wave functions in crystals. Phys. Rev. 50(1), 58 (1936)
Liu, A.Y., Cohen, M.L.: Prediction of new low compressibility solids. Science 245(4920), 841–842 (1989)
Denton, A.R., Ashcroft, N.W.: Vegard’s law. Phys. Rev. A 43(6), 3161 (1991)
Vurgaftman, I., Meyer, J., Ram-Mohan, L.: Band parameters for III–V compound semiconductors and their alloys. J. Appl. Phys. 89(11), 5815–5875 (2001)
Li, D., Zhang, X., Zhu, Z., Zhang, H.: First-principles calculation of structural, electronic, and optical properties of zinc-blende AlxGa1−xN alloys. Solid State Sci. 13(9), 1731–1734 (2011)
De Paiva, R., Alves, J., Nogueira, R., De Oliveira, C., Alves, H., Scolfaro, L., Leite, J.: Theoretical study of the AlxGa1−xN alloys. Mater. Sci. Eng. B 93(1–3), 2–5 (2002)
Beloufa, A., Bensaad, Z., Soudini, B.-A., Sekkal, N., Bensaad, A., Abid, H.: First-Principles Calculations of the Structural and Electronic Properties of AIN, GaN, InN, AIGaN and InGaN, IJNeaM (2009)
Kanoun, M., Merad, A., Cibert, J., Aourag, H., Merad, G.: Properties of strained zinc-blende GaN: first-principles study. J. Alloys Compd. 366(1–2), 86–93 (2004)
Laref, A., Altujar, A., Luo, S.: The electronic and optical properties of InGaN-based solar cells alloys: first-principles investigations via mBJLDA approach. Eur. Phys. J. B 86(11), 475 (2013)
Ramos, L., Teles, L., Scolfaro, L., Castineira, J., Rosa, A., Leite, J.: Structural, electronic, and effective-mass properties of silicon and zinc-blende group-III nitride semiconductor compounds. Phys. Rev. B 63(16), 165210 (2001)
Goumri-Said, S., Kanoun, M.B., Merad, A.E., Merad, G., Aourag, H.: Prediction of structural and thermodynamic properties of zinc-blende AlN: molecular dynamics simulation. Chem. Phys. 302(1–3), 135–141 (2004)
Bentayeb, A., Khodja, F.D., Chibani, S., Marbouh, N., Bekki, B., Khalfallah, B., Elkeurti, M.: Structural, electronic, and optical properties of AlNxSb1−x alloys through TB-mBJ-PBEsol: DFT study. J Comput. Electron. 18, 1–11 (2019)
Kumar, S., Joshi, S., Joshi, B., Auluck, S.: Thermodynamical and electronic properties of BxAl1−xN alloys: a first principle study. J. Phys. Chem. Solids 86, 101–107 (2015)
Mbarki, M., Alaya, R., Rebey, A.: Ab initio investigation of structural and electronic properties of zinc blende AlN1−xBix alloys. Solid State Commun. 155, 12–15 (2013)
De Carvalho, L.C., Schleife, A., Bechstedt, F.: Influence of exchange and correlation on structural and electronic properties of AlN, GaN, and InN polytypes. Phys. Rev. B 84(19), 195105 (2011)
Stampfl, C., Van de Walle, C.: Density-functional calculations for III–V nitrides using the local-density approximation and the generalized gradient approximation. Phys. Rev. B 59(8), 5521 (1999)
Moussa, R., Abdiche, A., Khenata, R., Wang, X., Varshney, D., Sun, X.W., Omran, S.B., Bouhemadou, A., Rai, D.: Structural, electronic, optical, thermodynamic and elastic properties of the zinc-blende AlxIn1−xN ternary alloys: a first principles calculations. J. Phys. Chem. Solids 119, 36–49 (2018)
Shan, W., Ager III, J., Yu, K., Walukiewicz, W., Haller, E., Martin, M., McKinney, W., Yang, W.: Dependence of the fundamental band gap of AlxGa1−xN on alloy composition and pressure. J. Appl. Phys. 85(12), 8505–8507 (1999)
Shan, W., Ager III, J., Walukiewicz, W., Haller, E., Little, B., Song, J., Schurman, M., Feng, Z., Stall, R., Goldenberg, B.: Near-band-edge photoluminescence emission in AlxGa1−xN under high pressure. Appl. Phys. Lett. 72(18), 2274–2276 (1998)
Yoshida, S., Misawa, S., Gonda, S.: Properties of AlxGa1−xN films prepared by reactive molecular beam epitaxy. J. Appl. Phys. 53(10), 6844–6848 (1982)
Amin, B.: Goumri-Said, R. Ahmad. J. Appl. Phys. 109, 023109 (2011)
Fan, W., Li, M., Chong, T., Xia, J.: Electronic properties of zinc-blende GaN, AlN, and their alloys Ga1−xAlxN. J. Appl. Phys. 79(1), 188–194 (1996)
Beiranvand, R., Valedbagi, S.: Electronic and optical properties of advance semiconductor materials: BN, AlN and GaN nanosheets from first principles. OPTIK 127(3), 1553–1560 (2016)
Penn, D.R.: Wave-number-dependent dielectric function of semiconductors. Phys. Rev. 128(5), 2093 (1962)
Hosseini, S.: Optical properties of cadmium telluride in zinc-blende and wurzite structure. Phys. B 403(10–11), 1907–1915 (2008)
Bougherara, K., Litimein, F., Khenata, R., Uçgun, E., Ocak, H., Uğur, Ş., Uğur, G., Reshak, A.H., Soyalp, F., Omran, S.B.: Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations. Sc.i Adv. Mater 5(1), 97–106 (2013)
Saha, S., Sinha, T., Mookerjee, A.: Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO3. Phys. Rev. B 62(13), 8828 (2000)
Kuzmenko, A.: Kramers–Kronig constrained variational analysis of optical spectra. Rev. Sci. Instrum. 76(8), 083108 (2005)
Özdemir, U., Korcak, S., Gültekin, A., Öztürk, M.: Investigation of structural, electronic, elastic, optical and dynamical properties of Ga1−xAlxN alloys. Mater. Res. Express 6(9), 096318 (2019)
Muth, J., Brown, J.D., Johnson, M., Yu, Z., Kolbas, R., Cook, J., Schetzina, J.: Absorption coefficient and refractive index of GaN, AlN and AlGaN alloys. Mater. Res. Soc. Internet J. Nitride Semicond. Res. 4(S1), 502–507 (1999)
Maqbool, M., Ahmad, I., Richardson, H., Kordesch, M.: Direct ultraviolet excitation of an amorphous AlN: praseodymium phosphor by codoped Gd3+ cathodoluminescence. Appl. Phys. Lett. 91(19), 193511 (2007)
Bhattacharyya, A., Iyer, S., Iliopoulos, E., Sampath, A., Cabalu, J., Moustakas, T., Friel, I.: High reflectivity and crack-free AlGaN/AlN ultraviolet distributed Bragg reflectors. J. Vac. Sci. Technol. B 20(3), 1229–1233 (2002)
Someya, T., Arakawa, Y.: Highly reflective GaN/Al 0.34 Ga 0.66 N quarter-wave reflectors grown by metal organic chemical vapor deposition. Appl. Phys. Lett. 73(25), 3653–3655 (1998)
Li, X., Sundaram, S., Disseix, P., Le Gac, G., Bouchoule, S., Patriarche, G., Réveret, F., Leymarie, J., El Gmili, Y., Moudakir, T.: AlGaN-based MQWs grown on a thick relaxed AlGaN buffer on AlN templates emitting at 285 nm. Opt. Mater. Express 5(2), 380–392 (2015)
Author information
Authors and Affiliations
Corresponding author
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Kafi, A., Driss Khodja, F., Saadaoui, F. et al. An ab initio study of the structural and optoelectronic properties of AlxGa1−xN (x = 0, 0.125, 0.375, 0.625, 0.875, and 1) semiconductors. J Comput Electron 19, 26–37 (2020). https://doi.org/10.1007/s10825-019-01423-2
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10825-019-01423-2