Electronic and optical properties of the wurtzite-ZnO/CH3NH3PbI3 interface: first-principles calculations
Source abstract
Abstract
The atomistic geometry, binding energy, optical and electronic properties of wurtzite-ZnO (WZ-ZnO) (100)/CH3NH3PbI3 (MAPbI3) (112) interface were studied with the first-principles calculations. The lattice mismatch of this interface is 8.9%, and the interface binding energy is −0.164 J/m2. Interface states appear nearby the Fermi level, which come from the contribution of O-2p orbital, I-5p orbital and Pb-6s orbital. The atom orbitals of WZ-ZnO (100)/MAPbI3 (112) interface have hybridizations. Through the analysis of charge density difference and Bader atomic charges, it is found that there is obvious charge transfer at the interface.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Perovskite Materials and Applications · ZnO doping and properties · Chalcogenide Semiconductor Thin Films
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (48)
Show source-provided references
1. Stranks SD, Eperon GE, Grancini G, Menelaou C, Alcocer MJ, Leijtens T, Herz LM, Petrozza A, Snaith HJ (2013) Electron–hole diffusion lengths exceeding 1 micrometer in an organometal trihalide perovskite absorber. Science 342:341–34410.1126/science.1243982 ↗
2. Yin WJ, Shi TT, Yan YF (2014) Unusual defect physics in CH3NH3PbI3 perovskite solar cell absorber. Appl Phys Lett 104:06390310.1063/1.4864778 ↗
3. Gottesman R, Haltzi E, Gouda L, Tirosh S, Bouhadana Y, Zaban A (2014) Extremely slow photoconductivity response of CH3NH3PbI3 perovskites suggesting structural changes under working conditions. J Phys Chem Lett 5:2662–266910.1021/jz501373f ↗
4. Xing GC, Mathews N, Sun SY, Lim SS, Lam YM, Grätzel M, Mhaisalkar S, Sum TC (2013) Long-range balanced electron- and hole-transport lengths in organic–inorganic CH3NH3PbI3. Science 342(6156):344–34710.1126/science.1243167 ↗
5. Grätzel M (2014) The light and shade of perovskite solar cells. Nat Mater 13:838–84210.1038/nmat4065 ↗
6. Dar MI, Arora N, Gao P, Ahmad S, Grätzel M, Nazeeruddin MK (2014) Investigation regarding the role of chloride in organic–inorganic halide perovskites obtained from chloride containing precursors. Nano Lett 14:6991–699610.1021/nl503279x ↗
7. Kim HS, Im SH, Park NG (2014) Organolead halide perovskite: new horizons in solar cell research. J Phys Chem C 118(11):5615–562510.1021/jp409025w ↗
8. Dequilettes DW, Vorpahl SM, Stranks SD, Naqaoka H, Eperon GE, Ziffer ME, Snaith HJ, Ginqer DS (2015) Solar cells. Impact of microstructure on local carrier lifetime in perovskite solar cells. Science 348:683–68610.1126/science.aaa5333 ↗
9. Kagan CR, Mitzi DB, Dimitrakopoulos CD (1999) Organic–inorganic hybrid materials as semiconducting channels in thin-film field-effect transistors. Science 286:945–94710.1126/science.286.5441.945 ↗
10. Liu DY, Kelly TL (2014) Perovskite solar cells with a planar heterojunction structure prepared using room-temperature solution processing techniques. Nat Photonics 8:133–13810.1038/nphoton.2013.342 ↗
11. Ku Z, Rong Y, Xu M, Liu T, Han H (2013) Full printable processed mesoscopic CH3NH3PbI3/TiO2 heterojunction solar cells with carbon counter electrode. Sci Rep 3:313210.1038/srep03132 ↗
12. Kojima A, Teshima K, Shirai Y, Miyasaka T (2009) Organometal halide perovskites as visible-light sensitizers for photovoltaic cells. J Am Chem Soc 131:6050–605110.1021/ja809598r ↗
13. Wojciechowski K, Saliba M, Leijtens T, Abate A, Snaith HJ (2014) Sub-150 °C processed meso-superstructured perovskite solar cells with enhanced efficiency. Energy Environ Sci 7(3):1142–114710.1039/C3EE43707H ↗
14. Kojima A, Teshima K, Shirai Y, Miyasaka T (2006) Novel photoelectrochemical cell with mesoscopic electrodes sensitized by lead-halide compounds (2). In: ECS meeting, p 39710.1149/MA2006-02/7/397 ↗
15. Wang KC, Shen PS, Li MH, Chen S, Lin MW, Chen P, Guo TF (2014) Low-temperature sputtered nickel oxide compact thin film as effective electron blocking layer for mesoscopic NiO/CH3NH3PbI3 perovskite heterojunction solar cells. ACS Appl Mater Interfaces 6(15):11851–1185810.1021/am503610u ↗
16. Wang JJ, Wang SR, Li XG, Zhu LF, Meng QB, Xiao Y, Li DM (2014) Novel hole transporting materials with a linear pi-conjugated structure for highly efficient perovskite solar cells. Chem Commun 50:5829–583210.1039/c4cc01637h ↗
17. Shi JJ, Xu X, Li DM, Meng QB (2015) Interfaces in perovskite solar cells. Small 11(21):2472–248610.1002/smll.201403534 ↗
18. Yang JL, Siempelkamp BD, Mosconi E, Angelis FD, Kelly TL (2015) Origin of the thermal instability in CH3NH3PbI3 thin films deposited on ZnO. Chem Mater 27(12):4229–423610.1021/acs.chemmater.5b01598 ↗
19. Zhou XZ, Li XL, Liu Y, Huang F, Zhong DY (2016) Interface electronic properties of co-evaporated MAPbI3 on ZnO (0001): in situ X-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy study. Appl Phys Lett 108(12):12160110.1063/1.4944591 ↗
20. Zhang JH, Li FS, Yang KY, Veeramalai CP, Guo TL (2016) Low temperature processed planar heterojunction perovskite solar cells employing silver nanowires as top electrode. Appl Surf Sci 369:308–31310.1016/j.apsusc.2016.02.104 ↗
21. Zhou HW, Shi YT, Wang K, Dong QS, Bai XG, Xing YJ, Du Y, Ma TL (2015) Low-temperature processed and carbon-based ZnO/CH3NH3PbI3/C planar heterojunction perovskite solar cells. J Phys Chem C 119(9):4600–460510.1021/jp512101d ↗
22. Song JX, Bian J, Zheng EQ, Wang XF, Tian WJ, Miyasaka T (2015) Efficient and environmentally stable perovskite solar cells based on ZnO electron collection layer. Chem Lett 44(5):610–61210.1246/cl.150056 ↗
23. Son DY, Im JH, Kim HS, Park NG (2014) 11% Efficient perovskite solar cell based on ZnO nanorods: an effective charge collection system. J Phys Chem C 118(30):16567–1657310.1021/jp412407j ↗
24. Kresse G, Furthmüller J (1996) Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6(1):15–5010.1016/0927-0256(96)00008-0 ↗
25. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54(16):11169–1118610.1103/PhysRevB.54.11169 ↗
26. Yu J, Lin X, Wang JJ, Chen J, Huang WD (2009) First-principles study of the relaxation and energy of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces. Appl Surf Sci 255(22):9032–903910.1016/j.apsusc.2009.06.087 ↗
27. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865–386810.1103/PhysRevLett.77.3865 ↗
28. Ma LC, Zhang JM, Xu KW (2013) Magnetic and electronic properties of Fe/Cu multilayered nanowires: a first-principles investigation. Physica E 50:1–510.1016/j.physe.2013.02.020 ↗
29. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59(3):1758–177510.1103/PhysRevB.59.1758 ↗
30. Gajdoš M, Hummer K, Kresse G (2006) Linear optical properties in the projector-augmented wave methodology. Phys Rev B 73(4):04511210.1103/PhysRevB.73.045112 ↗
31. Mulliken RS (1955) Electronic population analysis on LCAO–MO molecular wave functions. J Chem Phys 23:1833–184010.1063/1.1740588 ↗
32. Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, New York10.1093/oso/9780198551683.001.0001 ↗
33. Henkelman G, Arnaldsson A, Jónsson H (2006) A fast and robust algorithm for Bader decomposition of charge density. Comput Mater Sci 36(3):354–36010.1016/j.commatsci.2005.04.010 ↗
34. Momma K, Izumi F (2008) VESTA: a three-dimensional visualization system for electronic and structural analysis. J Appl Cryst 41:653–65810.1107/S0021889808012016 ↗
35. Cheng YW, Tang FL, Xue HT, Liu HX, Gao B, Feng YD (2016) First-principles study on electronic properties and lattice structures of WZ-ZnO/CdS interface. Mat Sci Semicon Proc 45:9–1610.1016/j.mssp.2016.01.012 ↗
36. Weber D (1978) CH3NH3PbX3, ein Pb(II)-system mit kubischer perowskitstruktur/CH3NH3PbX3, a Pb(II)-system with cubic perovskite structure. Z Naturforsch B 33(12):1443–144510.1515/znb-1978-1214 ↗
37. Poglitsch A, Weber D (1987) Dynamic disorder in methylammoniumtrihalogenoplumbates (II) observed by millimeter-wave spectroscopy. J Chem Phys 87(11):6373–637810.1063/1.453467 ↗
38. Kawamura Y, Mashiyama H, Hasebe K (2002) Structural study on cubic-tetragonal transition of CH3NH3PbI3. J Phys Soc Jpn 71:1694–169710.1143/JPSJ.71.1694 ↗
39. Onoda-Yamamuro N, Matsuo T, Suga H (1990) Calorimetric and IR spectroscopic studies of phase transitions in methylammonium trihalogenoplumbates (II). J Phys Chem Solids 51(12):1383–139510.1016/0022-3697(90)90021-7 ↗
40. Zhou JG, Causon DM, Mingham CG, Ingram DM (2001) The surface gradient method for the treatment of source terms in the shallow-water equations. J Comput Phys 168(1):1–2510.1006/jcph.2000.6670 ↗
41. Blöchl PE, Jepsen O, Andersen OK (1994) Improved tetrahedron method for Brillouin-zone integrations. Phys Rev B 49(23):16223–1623310.1103/PhysRevB.49.16223 ↗
42. Cheng YW, Tang FL, Xue HT, Liu HX, Gao B, Feng YD (2016) Bonding and electronic properties of the Cu2ZnSnS4/WZ–ZnO interface from first-principles calculations. J Phys D Appl Phys 49(28):285107–28511710.1088/0022-3727/49/28/285107 ↗
43. Liu HX, Tang FL, Xue HT, Zhang Y, Cheng YW, Feng YD (2016) Lattice structures and electronic properties of WZ-CuInS2/WZ-CdS interface from first-principles calculations. Chin Phys B 25(12):211–220
44. Leguy AMA, Azarhoosh P, Alonso MI, Campoy-Quiles M, Weber OJ, Yao JZ, Bryant D, Weller MT, Nelson J, Walsh A, Schilfgaarde MV, Barnes PRF (2016) Experimental and theoretical optical properties of methylammonium lead halide perovskites. Nanoscale 8:6317–632710.1039/C5NR05435D ↗
45. Green MA, Jiang YJ, Soufiani AM, Ho-Baillie A (2015) Optical properties of photovoltaic organic–inorganic lead halide perovskites. J Phys Chem Lett 6:4774–478510.1021/acs.jpclett.5b01865 ↗
46. Umari P, Mosconi E, De Angelis F (2014) Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 perovskites for solar cell applications. Sci Rep 4(3):446710.1038/srep04467 ↗
47. Xie ZA, Liu SF, Qin LX, Pang SP, Wang W, Yan Y, Yao L, Chen ZJ, Wang SF, Du HL, Yu MH, Qin GG (2015) Refractive index and extinction coefficient of CH3NH3PbI3 studied by spectroscopic ellipsometry. Opt Mater Express 5(1):29–4310.1364/OME.5.000029 ↗
48. Ozawa K, Mase K (2011) Comparison of the surface electronic structures of H-adsorbed ZnO surfaces: an angle-resolved photoelectron spectroscopy study. Phys Rev B 83(12):5121–512410.1103/PhysRevB.83.125406 ↗