Abstract
The variation in bandgap energy with decreased size and varying composition of alloys has attracted the attention of researchers over the past few decades. In the present paper, a simple unified model is presented to study the impact of alloying on the bandgap energy of ternary semiconducting compounds with varying composition. The energy bandgap is determined for semiconducting homogeneous nano-compounds with zinc-blende and wurtzite structure, including ZnxCd1−xS, ZnxCd1−xSe, Cd(S)x(Se)1−x, and Cd(Se)x(Te)1−x. The model does not involve any adjustable parameters. The study provides insight into the impact of size, dimension, and composition on the energy bandgap of the material and the possibility of tuning the optical properties of semiconducting compounds by alloying, as alloyed compounds could be more stable and have higher luminescence than single semiconducting nanocrystal with a narrower energy bandgap. The model predictions are in good accord with the available experimental and simulated data.
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Guisbiers, G., Cruz, R.M., Díaz, L.B., Salazar, J.J.V., Perez, R.M., Torres, J.A.R., Lopez, J.L.R., Carrizales, J.M.M., Whetten, R.L., Yacamán, M.J.: Electrum, the gold−silver alloy, from the bulk scale to the nanoscale: synthesis, properties, and segregation rules. ACS Nano 10(1), 188 (2016)
Sun, C.Q.: Size dependence of nanostructures: impact of bond order deficiency. Prog. Solid State Chem. 35, 1 (2007)
Rizzo, A., Li, Y., Kudera, S., Sala, F.D.: Blue light emitting diodes based on fluorescent CdSe∕ZnS nanocrystals. Appl. Phys. Lett. 90, 051106 (2007)
Guisbiers, G., Pérez, R.M., Díaz, L.B., Cruz, R.M., Salazar, J.J.V., Yacaman, M.J.: Size and shape effects on the phase diagrams of nickel-based bimetallic nanoalloys. J. Phys. Chem. C 121, 6930 (2017)
Giroire, B., Marre, S., Garcia, A., Cardinal, T., Aymonier, C.: Continuous supercritical route for quantum-confined GaN nanoparticles. React. Chem. Eng. 1, 151 (2016)
Guisbiers, G., Wautelet, M., Buchaillot, L.: Phase diagrams and optical properties of phosphide, arsenide, and antimonide binary and ternary III–V nanoalloys. Phys. Rev. B 79(15), 155426 (2009)
Vishwanatha, R., Sapra, S., Dasgupta, T.S., Sharma, D.D.: Electronic structure of and quantum size effect in III–V and II–VI semiconducting nanocrystals using a realistic tight binding approach. Phys. Rev. B 72, 045333 (2005)
Li, J., Wang, L.W.: Band-structure-corrected local density approximation study of semiconductor quantum dots and wires. Phys. Rev. B 72, 125325 (2005)
Kayanuma, Y.: Quantum-size effects of interacting electrons and holes in semiconductor microcrystals with spherical shape. Phys. Rev. B 38, 9797 (1988)
Wang, Y., Ouyang, G., Wang, L.L., Tang, L.M., Tang, D.S., Sun, C.Q.: Size- and composition-induced band-gap change of nanostructured compound of II–VI semiconductors. Chem. Phys. Lett. 463(4), 383 (2008)
Ustundag, M., Yalcin, B.G., Aslan, M., Bagci, S.: The optoelectronic properties of Sb doped BBi compounds. Acta Phys. Pol. Ser. A 130, 98 (2016)
Yang, Y.H., Chen, Y.T.: Solvothermal preparation and spectroscopic characterization of copper indium diselenide nanorods. J. Phys. Chem. B 110(35), 17370 (2006)
Gao, L., Gao, F.: Band gap prediction for composition-tunable alloyed semiconductor nanocrystals. Appl. Phys. Lett. 103, 053101 (2013)
Zhu, Y.F., Lang, X.Y., Jiang, Q.: The effect of alloying on the bandgap energy of nanoscaled semiconductor alloys. Adv. Funct. Mater. 18(9), 1427 (2008)
Liang, L.H., Liu, D., Jiang, Q.: Size-dependent continuous binary solution phase diagram. Nanotechnology 14, 438 (2003)
Regulacio, M.D., Han, M.Y.: Composition-tunable alloyed semiconductor nanocrystals. Acc. Chem. Res. 43(5), 621 (2010)
Pokutnyi, S.I.: Interband absorption of light in semiconductor nanostructures. Semiconductors 37(6), 718 (2003)
Trwoga, P.F., Kenyon, A.J., Pitt, C.W.: Modeling the contribution of quantum confinement to luminescence from silicon nanoclusters. J. Appl. Phys. 83, 3789 (1998)
Glinka, Y.D., Lin, S.H., Hwang, L.P., Chen, Y.T., Tolk, N.H.: Size effect in self-trapped exciton photoluminescence from SiO2-based nanoscale materials. Phys. Rev. B 64, 085421 (2001)
Bailey, R.E., Nie, S.: Alloyed semiconductor quantum dots: tuning the optical properties without changing the particle size. J. Am. Chem. Soc. 125(23), 7100 (2003)
Qi, W.H.: Size effect on melting temperature of nanosolids. Phys. B 368, 46 (2005)
Shanker, J., Kumar, M.: Studies on melting of alkali halides. Phys. Status Solidi B 158, 11 (1990)
Qi, W.H.: Nanoscopic thermodynamics. Acc. Chem. Res. 49, 1587 (2016)
Li, M., Li, J.C.: Size effects on the band-gap of semiconductor compounds. Mater. Lett. 60, 2526 (2006)
Guisbiers, G.: Size-dependent materials properties toward a universal equation. Nanoscale Res. Lett. 5, 1132 (2010). https://doi.org/10.1007/s11671-010-9614-1
Vegard, L.: Die konstitution der mischkristalle und die raumfüllung der atome. Z. Phys. 5, 17 (1921). https://doi.org/10.1007/BF01349680
Shimaoka, G., Suzuki, Y.: Preparation and optical properties of ZnxCd1−xS films. Appl. Surf. Sci. 113/114, 528 (1997)
Zhong, X., Liu, S., Zhang, Z., Li, L., Wei, Z., Knoll, W.: Synthesis of high-quality CdS, ZnS, and ZnxCd1−xS nanocrystals using metal salts and elemental sulfur. J. Mater. Chem. 14(18), 2790 (2004)
Petrov, D.V., Santos, B.S., Pereira, G.A.L., de Mello Donega, C.: Size and band-gap dependences of the first hyperpolarizability of CdxZn1-xS nanocrystals. J. Phys. Chem. B 106, 5325 (2002)
Zhong, X., Feng, Y., Knoll, W., Han, M.: Alloyed ZnxCd1-xS nanocrystals with highly narrow luminescence spectral width. J. Am. Chem. Soc. 125(44), 13559 (2003)
Ray, S.C., Karanjai, M.K., Das Gupta, D.: Deposition and characterization of ZnxCd1−xS thin films prepared by the dip technique. Thin Solid Films 322(1–2), 117 (1998)
Barreca, D., Gasparotto, A., Maragno, C., Tondello, E., Sada, C.: CVD of nanophasic (Zn, Cd)s thin films: from multi-layers to solid solutions. Chem. Vap. Depos. 10(4), 229 (2004)
Ge, J.P., Xu, S., Zhuang, J., Wang, X., Peng, Q., Yi, Y.D.: Synthesis of CdSe, ZnSe, and ZnxCd1-xSe nanocrystals and their silica sheathed core/shell structures. Inorg. Chem. 45(13), 4922 (2006)
Venugopal, R., Lin, P.I., Chen, Y.T.: Photoluminescence and Raman scattering from catalytically grown ZnxCd1-xSe alloy nanowires. J. Phys. Chem. B 110, 11691 (2006)
Shan, C.X., Liu, Z., Ng, C.M., Hark, S.K.: ZnxCd1-xSe alloy nanowires covering the entire compositional range grown by metalorganic chemical vapor deposition. Appl. Phys. Lett. 87(3), 033108 (2005)
Zhang, X.T., Liu, Z., Li, Q., Hark, S.K.: Growth and luminescence of ternary semiconductor ZnCdSe nanowires by metalorganic chemical vapor deposition. J. Phys. Chem. B 109(38), 17913 (2005)
Zhong, X.H., Han, M.Y., Dong, Z.L., White, T.J., Noll, W.K.: Composition-tunable ZnxCd1-xSe nanocrystals with high luminescence and stability. J. Am. Chem. Soc. 125, 8589 (2003)
Swafford, L.A., Weigand, L.A., Bowers, M.J., McBride, J.R., Rapaport, J.L., Watt, T.L., Dixit, S.K., Feldman, L.C., Rosenthal, S.J.: Homogeneously alloyed CdSxSe1-x nanocrystals: synthesis, characterization, and composition/size-dependent band gap. J. Am. Chem. Soc. 128, 12299 (2006)
Perna, G., Pagliara, S., Capozzi, V., Ambrico, M., Ligonzo, T.: Optical characterization of CdSxSe1−x films grown on quartz substrate by pulsed laser ablation technique. Thin Solid Films 349(1–2), 220 (1999)
Perna, G., Pagliara, S., Capozzi, V., Ambrico, M., Pallara, M.: Excitonic luminescence of CdSxSe1−x films deposited by laser ablation on Si substrate. Solid State Commun. 114(3), 161 (2000)
Pan, A., Liu, R., Wang, F., Xie, S., Zou, B., Zacharias, M., Wang, Z.L.: High-quality alloyed CdSxSe1-x whiskers as waveguides with tunable stimulated emission. J. Phys. Chem. B 110(45), 22313 (2006)
Liang, Y., Zhai, L., Zhao, X., Xinsheng, X., Xu, D.: Band-gap engineering of semiconductor nanowires through composition modulation. J. Phys. Chem. B 109(15), 7120 (2005)
Choi, Y.J., Hwang, I.S., Park, J.H., Nahm, S., Park, J.G.: Band gap modulation in CdSxSe1−x nanowires synthesized by a pulsed laser ablation with the Au catalyst. Nanotechnology 17(15), 3775 (2006)
Li, Y.C., Zhong, H.Z., Li, R., Zhou, Y., Yang, C.H., Li, Y.F.: High-yield fabrication and electrochemical characterization of tetrapodal CdSe, CdTe, and CdSexTe1–x nanocrystals. Adv. Funct. Mater. 16(13), 1705 (2006)
Muthukumarasamy, N., Jayakumar, S., Kannan, M.D., Balasundaraprabhu, R., Ramanathaswamy, P.: Structural and optical properties of hot wall deposited CdSe0.15Te0.85 thin films. J. Cryst. Growth 263(1), 308 (2004)
Ammar, A.H.: Some studies on structural and optical properties of ZnxCd1−xSe thin films. Vacuum 60(3), 355 (2001)
Sutrave, D.S., Shahane, G.S., Patil, V.B., Deshmukh, L.P.: Micro-crystallographic and optical studies on Cd1−xZnxSe thin films. Mater. Chem. Phys. 65(3), 298 (2000)
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Goyal, M. Impact of alloying on the bandgap energy in nano-sized ternary semiconducting compounds. J Comput Electron 23, 12–21 (2024). https://doi.org/10.1007/s10825-023-02115-8
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DOI: https://doi.org/10.1007/s10825-023-02115-8