- Letter
- Open Access
Giant spontaneous polarization in zinc-blende III-V semiconductors
Phys. Rev. B 112, L081201 – Published 27 August, 2025
DOI: https://doi.org/10.1103/q7yw-hnmy
Abstract
The discovery of ferroelectricity in wurtzite nitrides has paved the way for measuring and understanding spontaneous polarization in III-V semiconductors. However, the calculation of polarization effects at heterointerfaces, crucial for numerous electronic and photonic applications, remains a topic of debate. The need for a reference structure to calculate spontaneous polarization has led to discussions over whether to use the zinc-blende or layered hexagonal structures as the reference for wurtzite crystals. In this Letter, we argue that the layered hexagonal structure is not only a better reference due to its vanishing formal polarization, but also the appropriate choice for the wurtzite system to reproduce the polarization values observed in ferroelectric switching experiments. This leads to the idea of using ferroelectricity as a basis for defining spontaneous polarization. Applying this definition, we extend our analysis to III-V zinc-blende semiconductors and reveal that they can exhibit a spontaneous polarization approximately three times larger than that of wurtzite, thereby refuting the longstanding assumption that it is zero. Through this example, we illustrate that spontaneous polarization is not inherently linked to charge density at interfaces.
Physics Subject Headings (PhySH)
Article Text
References (31)
- S. Fichtner, N. Wolff, F. Lofink, L. Kienle, and B. Wagner, AlScN: A III-V semiconductor based ferroelectric, J. Appl. Phys. 125, 114103 (2019).
- F. Bernardini, V. Fiorentini, and D. Vanderbilt, Accurate calculation of polarization-related quantities in semiconductors, Phys. Rev. B 63, 193201 (2001).
- C. E. Dreyer, A. Janotti, C. G. Van de Walle, and D. Vanderbilt, Correct implementation of polarization constants in wurtzite materials and impact on III-nitrides, Phys. Rev. X 6, 021038 (2016).
- N. L. Adamski, C. E. Dreyer, and C. G. Van de Walle, Giant polarization charge density at lattice-matched GaN/ScN interfaces, Appl. Phys. Lett. 115, 232103 (2019).
- N. L. Adamski, C. E. Dreyer, and C. G. Van de Walle, Polarization properties at rocksalt/wurtzite oxide interfaces, Phys. Rev. B 102, 201301(R) (2020).
- D. V. Dinh and O. Brandt, Electrical properties of ScN(111) layers grown on semi-insulating GaN(0001) by plasma-assisted molecular beam epitaxy, Phys. Rev. Appl. 22, 014067 (2024).
- W. Känzig, Ferroelectrics and antiferroelectrics, in Solid State Physics, edited by F. Seitz, T. P. Das, D. Turnbull, and E. L. Hahn (Academic, New York, 1957), Vol. 4.
- R. Resta and D. Vanderbilt, Theory of polarization: A modern approach, in Physics of Ferroelectrics: A Modern Perspective (Springer, Berlin, 2007), pp. 31–68.
- M. Yassine, A. Yassine, A. Nair, B. Sundarapandian, N. Afshar, L. Kirste, S. Fichtner, and O. Ambacher, Modeling of polarization reversal-induced interface sheet charge in wurtzite-type AlScN/GaN heterostructures, J. Appl. Phys. 135, 155702 (2024).
- R. D. King-Smith and D. Vanderbilt, Theory of polarization of crystalline solids, Phys. Rev. B 47, 1651 (1993).
- R. Resta, Macroscopic polarization in crystalline dielectrics: The geometric phase approach, Rev. Mod. Phys. 66, 899 (1994).
- N. A. Spaldin, A beginner's guide to the modern theory of polarization, J. Solid State Chem. 195, 2 (2012).
- K. N. Kudin, R. Car, and R. Resta, Quantization of the dipole moment and of the end charges in push-pull polymers, J. Chem. Phys. 127, 194902 (2007).
- D. Vanderbilt and R. D. King-Smith, Electric polarization as a bulk quantity and its relation to surface charge, Phys. Rev. B 48, 4442 (1993).
- J. Bonini, D. Vanderbilt, and K. M. Rabe, Berry flux diagonalization: Application to electric polarization, Phys. Rev. B 102, 045141 (2020).
- O. Ambacher, J. Smart, J. R. Shealy, N. G. Weimann, K. Chu, M. Murphy, W. J. Schaff, L. F. Eastman, R. Dimitrov, L. Wittmer, M. Stutzmann, W. Rieger, and J. Hilsenbeck, Two-dimensional electron gases induced by spontaneous and piezoelectric polarization charges in N- and Ga-face AlGaN/GaN heterostructures, J. Appl. Phys. 85, 3222 (1999).
- J. F. Nye, Physical Properties of Crystals: Their Representation by Tensors and Matrices (Oxford University Press, Oxford, UK, 1985).
- J. L. Sánchez-Rojas, A. Sacedón, F. González-Sanz, E. Calleja, and E. Muñoz, Dependence on the in concentration of the piezoelectric field in (111)B InGaAs/GaAs strained heterostructures, Appl. Phys. Lett. 65, 2042 (1994).
- A. V. Bakulin, L. S. Chumakova, A. V. Korchuganov, and S. E. Kulkova, Role of oxygen and fluorine in passivation of the GaSb(111) surface depending on its termination, Crystals 12, 477 (2022).
- N. A. Spaldin, I. Efe, M. D. Rossell, and C. Gattinoni, Layer and spontaneous polarizations in perovskite oxides and their interplay in multiferroic bismuth ferrite, J. Chem. Phys. 154, 154702 (2021).
- B. E. Gaddy, E. A. Paisley, J.-P. Maria, and D. L. Irving, Overcoming the polarization catastrophe in the rocksalt oxides MgO and CaO, Phys. Rev. B 90, 125403 (2014).
- Y. Hinuma, Y. Kumagai, F. Oba, and I. Tanaka, Categorization of surface polarity from a crystallographic approach, Comput. Mater. Sci. 113, 221 (2016).
- P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos et al., QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21, 395502 (2009).
- P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. B. Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. D. Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio Jr., A. Ferretti, A. Floris, G. Fratesi, G. Fugallo et al., Advanced capabilities for materials modelling with Quantum ESPRESSO, J. Phys.: Condens. Matter 29, 465901 (2017).
- G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, and N. Marzari, Precision and efficiency in solid-state pseudopotential calculations, npj Comput. Mater. 4, 72 (2018).
- T. Wang and F. Oba, Slab surface passivation and its application to band offset calculations for polar heterointerfaces of zinc-blende semiconductors, Phys. Rev. Mater. 7, 084602 (2023).
- R. Nosker, P. Mark, and J. Levine, Polar surfaces of wurtzite and zincblende lattices, Surf. Sci. 19, 291 (1970).
- N. I. Cho, Y. M. Poplavko, and S. J. Noh, Pyroelectric-like response of III-V semiconductors for microelectronic sensor applications, J. Korean Phys. Soc. 42, 803 (2003).
- H. Wang, N. Adamski, S. Mu, and C. G. Van de Walle, Piezoelectric effect and polarization switching in , J. Appl. Phys. 130, 104101 (2021).
- C. H. Skidmore, R. J. Spurling, J. Hayden, S. M. Baksa, D. Behrendt, D. Goodling, J. L. Nordlander, A. Suceava, J. Casamento, B. Akkopru-Akgun, S. Calderon, I. Dabo, V. Gopalan, K. P. Kelley, A. M. Rappe, S. Trolier-McKinstry, E. C. Dickey, and J.-P. Maria, Proximity ferroelectricity in wurtzite heterostructures, Nature (London) 637, 574 (2025).
- J. Cañas, Giant spontaneous polarization in zinc-blende III-V semiconductors, NOMAD Repository (2025), https://nomad-lab.eu/prod/v1/gui/user/search/entry/id/h2y7s8cmFS3NdYPf34ZLeSACk9WQ.