Top

Optical and Quantum Electronics

Published in:

01-11-2023

Electronic and optical properties of two-dimensional perovskite materials in DJ and RP phases: density functional theory approach

Authors: Nima Fathalizadeh, Saeid Shojaei, Sohrab Ahmadi-Kandjani

Published in: Optical and Quantum Electronics | Issue 11/2023

Activate our intelligent search to find suitable subject content or patents.

search-config

AI-assisted search

Off

Abstract

In recent years, two-dimensional (2D) layered perovskites, have aroused considerable research interest due to their structural tunability and more stability compared to their 3D counterparts. The presence of long-chain organic cations strongly increases the stability of 2D perovskites. The electronic and optical properties of materials, as important parameters, can significantly affect the function of optoelectronic devices. In this paper, the electronic and optical properties of two-dimensional (2D) layered perovskite materials were studied due to their growing application in optoelectronic devices. The band structure, exciton binding energy, dielectric function, optical conductivity, absorption, and reflection spectra of a 2D (OCA) (MA)_n−1 Pb_n Br_3n+1 (n = 1, 2, 3) perovskite with Dion–Jacobson structure compared with (BA)₂ (MA)_n−1 Pb_n Br_3n+1 (n = 1, 2, 3) with Ruddlesden–Popper structure were calculated by density functional theory (DFT) method. We observed that by increasing the number of inorganic sheets, n, the band gap, carrier effective mass, and exciton binding energy of both structures decrease and reach the value of 3D perovskite almost for n = 3 due to quantum confinement effects. The obtained results indicate that the 2D (OCA) with DJ structure has a suitable band gap, high exciton binding energy, and good high absorption in comparison to that of the 2D (BA) with RP structure. DFT calculations can help to get more insight into the experimental findings. These results can be implemented for designing and developing new 2D materials for optoelectronic devices.

previous article Influence of thermal blooming on characterizations of general astigmatism laser beams propagating in the atmosphere

next article Electron and hole relaxation effect on power conversion efficiency of selective energy contacts solar cells

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

über 67.000 Bücher
über 390 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Maschinenbau + Werkstoffe

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

über 102.000 Bücher
über 537 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Finance + Banking
Management + Führung
Marketing + Vertrieb
Maschinenbau + Werkstoffe
Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Wirtschaft"

Online-Abonnement

Mit Springer Professional "Wirtschaft" erhalten Sie Zugriff auf:

über 67.000 Bücher
über 340 Zeitschriften

aus folgenden Fachgebieten:

Bauwesen + Immobilien
Business IT + Informatik
Finance + Banking
Management + Führung
Marketing + Vertrieb
Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

inform now

Arya, S., Mahajan, P., Gupta, R., Srivastava, R., Kumar Tailor, N., Satapathi, S., Sumathi, R.R., Datt, R., Gupta, V.: A comprehensive review on synthesis and applications of single crystal perovskite halides. Progress Solid State Chem. 60, 100286 (2020)

Bi, E., Chen, H., Xie, F., Wu, Y., Chen, W., Su, Y., Islam, A., Grätzel, M., Yang, X., Han, L.: Diffusion engineering of ions and charge carriers for stable efficient perovskite solar cells. Nat. Commun. 8(1), 15330 (2017)ADS

Bouich, A., Marí-Guaita, J., Sahraoui, B., Palacios, P., Marí, B.: Tetrabutylammonium (TBA)-doped methylammonium lead iodide: high quality and stable perovskite thin films. Front. Energy Res. 10, 840817 (2022)

Boyd, C.C., Cheacharoen, R., Leijtens, T., McGehee, M.D.: Understanding degradation mechanisms and improving stability of perovskite photovoltaics. Chem. Rev. 119(5), 3418–3451 (2018)

Brenner, T.M., Egger, D.A., Kronik, L., Hodes, G., Cahen, D.: Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties. Nat. Rev. Mater. 1(1), 1–16 (2016)

Cao, D.H., Stoumpos, C.C., Farha, O.K., Hupp, J.T., Kanatzidis, M.G.: 2D homologous perovskites as light-absorbing materials for solar cell applications. J. Am. Chem. Soc. 137(24), 7843–7850 (2015)

Chen, S., Shi, G.: Two-dimensional materials for halide perovskite-based optoelectronic devices. Adv. Mater. 29(24), 1605448 (2017)

Chen, Y., Sun, Y., Peng, J., Tang, J., Zheng, K., Liang, Z.: 2D Ruddlesden–Popper perovskites for optoelectronics. Adv. Mater. 30(2), 1703487 (2018)

Chen, H., Li, M., Wang, B., Ming, S., Su, J.: Structure, electronic and optical properties of CsPbX₃ halide perovskite: a first-principles study. J. Alloy. Compd. 862, 158442 (2021)

Cheng, L., Jiang, T., Cao, Y., Yi, C., Wang, N., Huang, W., Wang, J.: Multiple-quantum-well perovskites for high-performance light-emitting diodes. Adv. Mater. 32(15), 1904163 (2020)

Davy, M.M., Jadel, T.M., Qin, C., Luyun, B., Mina, G.: Recent progress in low dimensional (quasi-2D) and mixed dimensional (2D/3D) tin-based perovskite solar cells. Sustain. Energy Fuels 5(1), 34–51 (2021)

De Wolf, S., Holovsky, J., Moon, S.-J., Loper, P., Niesen, B., Ledinsky, M., Haug, F.-J., Yum, J.-H., Ballif, C.: Organometallic halide perovskites: sharp optical absorption edge and its relation to photovoltaic performance. J. Phys. Chem. Lett. 5(6), 1035–1039 (2014)

Dion, M., Ganne, M., Tournoux, M.: Nouvelles familles de phases MIMII2Nb3O10 a feuillets “perovskites.” Mater. Res. Bull. 16(11), 1429–1435 (1981)

Dyksik, M., Duim, H., Zhu, X., Yang, Z., Gen, M., Kohama, Y., Adjokatse, S., Maude, D.K., Loi, M.A., Egger, D.A.: Broad tunability of carrier effective masses in two-dimensional halide perovskites. ACS Energy Lett. 5(11), 3609–3616 (2020)

Filip, M.R., Eperon, G.E., Snaith, H.J., Giustino, F.: Steric engineering of metal-halide perovskites with tunable optical band gaps. Nat. Commun. 5(1), 5757 (2014)ADS

Goumri-Said, S., Azam, S., Khan, S.A., Kanoun, M.B.: Density functional theory within spin-orbit coupling and hubbard correction for investigation of optoelectronic properties of the orthorhombic perovskite LaPdO₃. Comput. Condens. Matter 21, e00396 (2019)

Guo, W., Yang, Z., Dang, J., Wang, M.: Progress and perspective in Dion-Jacobson phase 2D layered perovskite optoelectronic applications. Nano Energy 86, 106129 (2021)

Huang, H., Chen, B., Wang, Z., Hung, T.F., Susha, A.S., Zhong, H., Rogach, A.L.: Water resistant CsPbX 3 nanocrystals coated with polyhedral oligomeric silsesquioxane and their use as solid state luminophores in all-perovskite white light-emitting devices. Chem. Sci. 7(9), 5699–5703 (2016)

Huang, H.-M., Jiang, Z.-Y., Luo, S.-J.: First-principles investigations on the mechanical, thermal, electronic, and optical properties of the defect perovskites Cs2SnX6 (X= Cl, Br, I). Chin. Phys. B 26(9), 096301 (2017)ADS

Jong, U.-G., Yu, C.-J., Ri, J.-S., Kim, N.-H., Ri, G.-C.: Influence of halide composition on the structural, electronic, and optical properties of mixed CH₃ NH₃ Pb (I 1–x Br x) 3 perovskites calculated using the virtual crystal approximation method. Phys. Rev. B 94(12), 125139 (2016)ADS

Kapil, G., Bessho, T., Maekawa, T., Baranwal, A.K., Zhang, Y., Kamarudin, M.A., Hirotani, D., Shen, Q., Segawa, H., Hayase, S.: Tin-lead perovskite fabricated via ethylenediamine interlayer guides to the solar cell efficiency of 21.74%. Adv. Energy Mater. 11(25), 2101069 (2021)

Katan, C., Mercier, N., en, J.: Quantum and dielectric confinement effects in lower-dimensional hybrid perovskite semiconductors. Chem. Rev. 119(5), 3140–3192 (2019)

Kholil, M., Bhuiyan, M., Rahman, M.A., Ali, M., Aftabuzzaman, M.: Effects of Fe doping on the visible light absorption and bandgap tuning of lead-free (CsSnCl₃) and lead halide (CsPbCl₃) perovskites for optoelectronic applications. AIP Adv. 11(3), 035229 (2021)ADS

Kim, H.S., Seo, J.Y., Park, N.G.: Material and device stability in perovskite solar cells. Chemsuschem 9(18), 2528–2540 (2016)

Lei, J.-H., Zhao, Y.-Q., Tang, Q., Lin, J.-G., Cai, M.-Q.: High transport and excellent optical property of a two-dimensional single-layered hybrid perovskite (C₄H₉NH₃) 2 PbBr₄: a theoretical study. Phys. Chem. Chem. Phys. 20(19), 13241–13248 (2018)

Li, X., Ke, W., Traoré, B., Guo, P., Hadar, I., Kepenekian, M., en, J., Katan, C., Stoumpos, C.C., Schaller, R.D.: Two-dimensional Dion–Jacobson hybrid lead iodide perovskites with aromatic diammonium cations. J. Am. Chem. Soc. 141(32), 12880–12890 (2019)

Lin, Z., Lei, J., Wang, P., Zhang, X., Xu, L., Chen, M., Kang, Y., Wei, G.: Density functional study of structural, electronic and optical properties of bromine-doped CsPbI3 with the tetragonal symmetry. J. Alloy. Compd. 892, 162165 (2022)

Ma, L., Ju, M.-G., Dai, J., Zeng, X.C.: Tin and germanium based two-dimensional Ruddlesden–Popper hybrid perovskites for potential lead-free photovoltaic and photoelectronic applications. Nanoscale 10(24), 11314–11319 (2018)

Mao, L., Ke, W., Pedesseau, L., Wu, Y., Katan, C., en, J., Wasielewski, M.R., Stoumpos, C.C., Kanatzidis, M.G.: Hybrid Dion-Jacobson 2D lead iodide perovskites. J. Am. Chem. Soc. 140(10), 3775–3783 (2018a)

Mao, L., Stoumpos, C.C., Kanatzidis, M.G.: Two-dimensional hybrid halide perovskites: principles and promises. J. Am. Chem. Soc. 141(3), 1171–1190 (2018b)

Mehdizadeh, A., Akhtarianfar, S.F., Shojaei, S.: Role of methylammonium rotation in hybrid halide MAPbX3 (X= I, Br, and Cl) perovskites by a density functional theory approach: optical and electronic properties. J. Phys. Chem. C 123(11), 6725–6734 (2019)

Mirershadi, S., Ahmadi-Kandjani, S., Zawadzka, A., Rouhbakhsh, H., Sahraoui, B.: Third order nonlinear optical properties of organometal halide perovskite by means of the Z-scan technique. Chem. Phys. Lett. 647, 7–13 (2016)ADS

Mirershadi, S., Ahmadi-Kandjani, S., Zakerhamidi, M.S., Mortazavi, S.Z.: Optical and structural effects due to the control of organic and inorganic composition percentage in CH3NH3PbBr 3 perovskite. Iran. J. Sci. Technol. Trans. Sci. 41(4), 873–881 (2017)

Mohanty, P.P., Ahuja, R., Chakraborty, S.: Progress and challenges in layered two-dimensional hybrid perovskites. Nanotechnology 33(29), 292501 (2022)

Neutzner, S., Thouin, F., Cortecchia, D., Petrozza, A., Silva, C., Kandada, A.R.S.: Exciton-polaron spectral structures in two-dimensional hybrid lead-halide perovskites. Phys. Rev. Mater. 2(6), 064605 (2018)

Noh, J.H., Im, S.H., Heo, J.H., Mandal, T.N., Seok, S.I.: Chemical management for colorful, efficient, and stable inorganic–organic hybrid nanostructured solar cells. Nano Lett. 13(4), 1764–1769 (2013)ADS

Ortiz-Cervantes, C., Carmona-Monroy, P., Solis-Ibarra, D.: Two-dimensional halide perovskites in solar cells: 2D or not 2D? Chemsuschem 12(8), 1560–1575 (2019)

Ozaki, T.: Variationally optimized atomic orbitals for large-scale electronic structures. Phys. Rev. B 67(15), 155108 (2003)ADS

Ozaki, T., Kino, H.: Numerical atomic basis orbitals from H to Kr. Phys. Rev. B 69(19), 195113 (2004)ADS

Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865 (1996)ADS

Pisanu, A., Coduri, M., Morana, M., Ciftci, Y.O., Rizzo, A., Listorti, A., Gaboardi, M., Bindi, L., Queloz, V.I., Milanese, C.: Exploring the role of halide mixing in lead-free BZA 2 SnX 4 two dimensional hybrid perovskites. J. Mater. Chem. A 8(4), 1875–1886 (2020)

Quan, L.N., Rand, B.P., Friend, R.H., Mhaisalkar, S.G., Lee, T.-W., Sargent, E.H.: Perovskites for next-generation optical sources. Chem. Rev. 119(12), 7444–7477 (2019)

Ruddlesden, S., Popper, P.: New compounds of the K2NiF4 type. Acta Crystallogr. A 10(8), 538–539 (1957)

Safdari, M., Phuyal, D., Philippe, B., Svensson, P.H., Butorin, S.M., Kvashnina, K.O., Rensmo, H., Kloo, L., Gardner, J.M.: Impact of synthetic routes on the structural and physical properties of butyl-1, 4-diammonium lead iodide semiconductors. J. Mater. Chem. A 5(23), 11730–11738 (2017)

Shamsi, J., Urban, A.S., Imran, M., De Trizio, L., Manna, L.: Metal halide perovskite nanocrystals: synthesis, post-synthesis modifications, and their optical properties. Chem. Rev. 119(5), 3296–3348 (2019)

Shang, Y., Liao, Y., Wei, Q., Wang, Z., Xiang, B., Ke, Y., Liu, W., Ning, Z.: Highly stable hybrid perovskite light-emitting diodes based on Dion-Jacobson structure. Sci. Adv. 5(8), eaaw8072 (2019)ADS

Shengli, Y., Guangbao, W., Xing, L., Kang, L., Gaosheng, H., Yi, T., Huiqiong, Z.: Research progress of quasi-two-dimensional perovskite solar cells. Chem. J. Chin. Univ. Chin 42(6), 1648–1671 (2021)

Silver, S., Dai, Q., Li, H., Brédas, J.L., Kahn, A.: Quantum well energetics of an n= 2 ruddlesden–Popper phase perovskite. Adv. Energy Mater. 9(25), 1901005 (2019)

Smith, I.C., Hoke, E.T., Solis-Ibarra, D., McGehee, M.D., Karunadasa, H.I.: A layered hybrid perovskite solar-cell absorber with enhanced moisture stability. Angew. Chem. Int. Ed. 53(42), 11232–11235 (2014)

Soe, C.M.M., Nagabhushana, G., Shivaramaiah, R., Tsai, H., Nie, W., Blancon, J.-C., Melkonyan, F., Cao, D.H., Traoré, B., Pedesseau, L.: Structural and thermodynamic limits of layer thickness in 2D halide perovskites. Proc. Natl. Acad. Sci. 116(1), 58–66 (2019)ADS

Stoumpos, C.C., Cao, D.H., Clark, D.J., Young, J., Rondinelli, J.M., Jang, J.I., Hupp, J.T., Kanatzidis, M.G.: Ruddlesden–Popper hybrid lead iodide perovskite 2D homologous semiconductors. Chem. Mater. 28(8), 2852–2867 (2016)

Tanaka, K., Kondo, T.: Bandgap and exciton binding energies in lead-iodide-based natural quantum-well crystals. Sci. Technol. Adv. Mater. 4(6), 599–604 (2003)

Wang, S., Jiang, Y., Juarez-Perez, E.J., Ono, L.K., Qi, Y.: Accelerated degradation of methylammonium lead iodide perovskites induced by exposure to iodine vapour. Nat. Energy 2(1), 1–8 (2016)ADS

Wang, D., Wen, B., Zhu, Y.-N., Tong, C.-J., Tang, Z.-K., Liu, L.-M.: First-principles study of novel two-dimensional (C4H9NH3) 2PbX4 perovskites for solar cell absorbers. J. Phys. Chem. Lett. 8(4), 876–883 (2017)

Wehrenfennig, C., Eperon, G.E., Johnston, M.B., Snaith, H.J., Herz, L.M.: High charge carrier mobilities and lifetimes in organolead trihalide perovskites. Adv. Mater. 26(10), 1584–1589 (2014)

Wooten, F.: Optical properties of solids. Am. J. Phys. 41(7), 939–940 (1973)ADS

Zhang, X., Wang, P., Wu, Q., Xu, L., Chen, M., Kang, Y., Sun, C., Wei, G., Qiao, Z., Lin, Z.: DFT study of the structural, electronic and optoelectronic properties of PDAPb (I1–x Br x) 4 perovskites. Semicond. Sci. Technol. 37(9), 095026 (2022)ADS

Zheng, K., Pullerits, T.N.: Two dimensions are better for perovskites, vol. 10, pp. 5881–5885. ACS Publications, Washington (2019)

Title: Electronic and optical properties of two-dimensional perovskite materials in DJ and RP phases: density functional theory approach
Authors: Nima Fathalizadeh
Saeid Shojaei
Sohrab Ahmadi-Kandjani
Publication date: 01-11-2023
Publisher: Springer US
Published in: Optical and Quantum Electronics / Issue 11/2023
Print ISSN: 0306-8919
Electronic ISSN: 1572-817X
DOI: https://doi.org/10.1007/s11082-023-05241-6

Springer Professional

Abstract

Please log in to get access to your license.

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Technik"

Springer Professional "Wirtschaft+Technik"

Springer Professional "Wirtschaft"

Other articles of this Issue 11/2023

Reduction of Rayleigh backscattered noise in bidirectional optical access link using Lorentzian-weight-functioned adaptive derivative equalization

A robust cancellable face and palmprint recognition system based on 3D optical chaos-DNA cryptosystem

Sensitivity enhancement of optical plasmon-based sensor for detection of the hemoglobin and glucose: a numerical approach

Analysis of surface plasmon resonance modes in a metal-dielectric multilayer structure with an adhesive layer using finite difference frequency domain (FDFD) method

Two-dimensional photonic crystal based optical CNOT gate

ZEONEX based hollow rectangular core photonic crystal fiber (PCF) sensor design and numerical investigation for alcohol detection of variant classes