Skip to main content
SpringerLink
Log in

First-principles study on the structural stability and electronic properties of GaAs/Ga1−xAlxAs superlattice nanowires

  • Research paper
  • Published:
Journal of Nanoparticle Research Aims and scope Submit manuscript

Abstract

In this study, the first-principles method is used to study the structural stability and electronic properties of GaAs/Ga1−xAlxAs and AlxGa1−xAs/AlyGa1−yAs superlattice nanowires. Calculations show that GaAs/Ga1−xAlxAs superlattice nanowires with smaller Al component spacing have higher structural stability. The increase of Al composition will further weaken the stability of GaAs/Ga1−xAlxAs heterostructure nanowires. Compared with the pure GaAs nanowires, the work function of GaAs/Ga1−xAlxAs heterostructure nanowires is all reduced, indicating that the variable Al composition heterostructure can enhance the photoemission ability. In addition, heterostructures with different configurations exhibit different electronic properties. Moreover, a powerful built-in electric field is formed across the GaAs/AlxGa1−xAs superlattice interface, which will further promote the migration of photoelectrons from low Al composition layer to high Al composition layer. GaAs/Ga1−xAlxAs superlattice nanowires are promising to be the high-performance photocathode materials.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8

Similar content being viewed by others

References

  • Barnham KWJ, Mazzer M, Clive B (2016) Resolving the energy crisis: nuclear or photovoltaics? Nat Mater 5:161–164

    Article  Google Scholar 

  • Cahangirov S, Ciraci S (2009) First-principles study of GaAs nanowires. Phys Rev B 79:165118

    Article  Google Scholar 

  • Cui Z, Wang X, Li EL, Ding YC, Sun CL, Sun ML (2018) Alkali-metal-adsorbed g-GaN monolayer: ultralow work functions and optical properties. Nanoscale Res Lett 13:207

    Article  Google Scholar 

  • Diao Y, Liu L, Xia SH (2019a) Theoretical analysis and modeling of photoemission ability and photoelectric conversion characteristics of GaAs nanowire cathodes based on photon-enhanced thermionic emission. Sol Energy 194:510–518

    Article  CAS  Google Scholar 

  • Diao Y, Liu L, Xia SH (2019b) Exploration the p-type doping mechanism of GaAs nanowires from first-principles study. Phys Lett A 383:202–209

    Article  CAS  Google Scholar 

  • Diao Y, Liu L, Xia SH (2020) Photon enhanced thermionic emission solar energy converters with GaAs wire array cathode under external electric field. Appl Nanosci 10:807–817

    Article  CAS  Google Scholar 

  • Ding XJ, Ge XW, Zou JJ, Zhang YJ, Peng XC, Deng WJ, Chen ZP, Zhao WJ, Chang BK (2016) Photoemission characteristics of graded band-gap AlGaAs/GaAs wire photocathode. Optical Communications 367:149–154

    Article  CAS  Google Scholar 

  • Du YA, Sung S, Kratzer P (2013) As vacancies, Ga antisites and au impurities in zinc blende and Wurtzite GaAs nanowire segments from first principles. Phys Rev B 87:075308

    Article  Google Scholar 

  • Feng C, Zhang YJ, Qian YS, Wang ZH, Liu J, Chang BK, Shi F, Jiao GC (2018) High-efficiency AlxGa1-xAs/GaAs cathode for photon-enhanced thermionic emission solar energy converters. Opt Commun 413:1–7

    Article  CAS  Google Scholar 

  • Geisz JF, Kurtz S, Wanlass MW, Ward JS, Duda A, Friedman DJ, Olson JM, McMahon WE, Moriarty T, Kiehl J (2007) High-efficiency GaInP/GaAs/InGaAs triple-junction solar cells grown inverted with a metamorphic bottom junction. Appl Phys Lett 91:23502

  • Ghaderi N, Peressi M, Binggeli N, Akbarzadeh H (2010) Structural properties and energetics of intrinsic and Si-doped GaAs nanowires: first-principles pseudopotential calculations. Phys Rev B 81:155311

    Article  Google Scholar 

  • Kamaratos M, Bauer E (1991) Interaction of Cs with the GaAs (100) surface. J Appl Phys 70:7564–7572

    Article  CAS  Google Scholar 

  • Kurtz S, Geisz J (2010) Multijunction solar cells for conversion of concentrated sunlightto electricity. Opt Express 18:A73–A78

    Article  CAS  Google Scholar 

  • Lindan PJD (2002) First-principles simulation: ideas, illustrations and the CASTEP code. Journal of Physics Condensed Matter 14:2717–2744

    Article  Google Scholar 

  • Liu L, Diao Y, Xia SH (2019) High-performance GaAs nanowire cathode for photon-enhanced thermionic emission solar converters. J Mater Sci 54:5605–5614

    Article  CAS  Google Scholar 

  • Lu PF, Cao HW, Zhang XL, Yu ZY, Cai NN, Gao T, Wang SM (2013) Structural properties and energetics of GaAs nanowires. Physica E: Low-Dimensional Systems and Nanostructures 52:34–39

    Article  CAS  Google Scholar 

  • Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Physics Review Letters 77:3865–3868

    Article  CAS  Google Scholar 

  • Rosini M, Magri R (2010) Surface effects on the atomic and electronic structure of unpassivated GaAs nanowires. ACS Nano 4:6021–6031

    Article  CAS  Google Scholar 

  • Sandovsky R, Segev G, Kribus A (2016) Investigation of contact grid geometry for photon-enhanced thermionic emission (PETE) silicon based solar converters. Sol Energy 133:259–273

    Article  CAS  Google Scholar 

  • Schwede JW, Bargatin I, Riley DC, Hardin BE, Rosenthal SJ, Sun Y, Schmitt F, Pianetta P, Howe RT, Shen ZX, Melosh NA (2010) Photon-enhanced thermionic emission for solar concentrator systems. Nat Mater 9:762–767

    Article  CAS  Google Scholar 

  • Segev G, Rosenwaks Y, Kribus A (2015) Limit of efficiency for photon-enhanced thermionic emission vs. photovoltaic and thermal conversion. Sol Energy Mater Sol Cells 140:464–476

    Article  CAS  Google Scholar 

  • Shu HB, Chen XS, Ding ZL, Dong RB, Lu W (2011) First-principles study of the doping of InAs nanowires: role of surface dangling bonds. J Phys Chem C 115:14449–14454

    Article  CAS  Google Scholar 

  • Shu HB, Yang XD, Liang P, Cao D, Chen XS (2016) Impact of surface point defects on electronic properties and p-type doping of GaAs nanowires. J Phys Chem C 120:22088–22095

    Article  CAS  Google Scholar 

  • Wan L, Gao T (2013) Structural, electronic properties and stability of Ag-doped GaAs nanowires: first-principles study. Physica E: Low-Dimensional Systems and Nanostructures 54:301–307

    Article  CAS  Google Scholar 

  • Wang K, Fu RG, Wang GY, Tran HC, Chang BK, Yang L (2017) High-performance photon-enhanced thermionic emission solar energy converters with AlxGa1−xAs∕GaAs cathode under multilevel built-in electric field. Opt Commun 402:85–90

    Article  CAS  Google Scholar 

  • Westover TL, Franklin AD, Cola BA, Fisher TS, Reifenberger RG (2010) Photo- and thermionic emission from potassium-intercalated carbon nanotube arrays. J Vac Sci Technol B 28:423–434

    Article  CAS  Google Scholar 

  • Woodall JM, Hovel HJ (1977) An isothermal etchback-regrowth method for high-efficiency Ga1-xAlxAs-GaAs solar cells. Appl Phys Lett 30:4933

    Article  Google Scholar 

  • Xia SH, Liu L, Diao Y, Kong YK (2016) Atomic structures and electronic properties of III-nitride alloy nanowires: a first-principle study. Computational Theoretical Chemistry 1096:45–53

    Article  CAS  Google Scholar 

  • Xia SH, Liu L, Diao Y, Feng S (2017) Doping process of p-type GaN nanowires: a first principle study. J Appl Phys 122:135102

    Article  Google Scholar 

  • Yang Y, Yang WZ, Sun CD (2015) Heterostructured cathode with graded bandgap window-layer for photon-enhanced thermionic emission solar energy converters. Sol Energy Mater Sol Cells 132:410–417

    Article  CAS  Google Scholar 

  • Zhang Y, Xie ZX, Deng YX, Yu X (2015) Impurity distribution and ferromagnetism in Mn-doped GaAs nanowires: a first-principle study. Phys Lett A 379:2745–2749

    Article  CAS  Google Scholar 

Download references

Acknowledgments

All authors greatly appreciate Meishan Wang of Ludong University for providing first-principles calculations.

Funding

This study was funded by the Six Talent Peaks Project in Jiangsu Province-China (grant number 2015-XCL-008) and the Qing Lan Project of Jiangsu Province-China (grant number 2017-AD41779).

Author information

Authors and Affiliations

  1. Department of optoelectronic technology, School of Electronic and Optical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China

    Lei Liu, Yu Diao & Sihao Xia

Authors
  1. Lei Liu
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Yu Diao
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Sihao Xia
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Lei Liu.

Ethics declarations

Conflict of interest

The authors declare that they have no conflict of interest.

Additional information

Publisher’s note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Liu, L., Diao, Y. & Xia, S. First-principles study on the structural stability and electronic properties of GaAs/Ga1−xAlxAs superlattice nanowires. J Nanopart Res 22, 340 (2020). https://doi.org/10.1007/s11051-020-05074-4

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s11051-020-05074-4

Keywords

Search

Navigation