Comprehensive study on the origin of orthorhombic phase stabilization in Gd-doped HfO<sub>2</sub> and DFT calculations

Banerjee, Debashis; Dey, C.C.; Kumar, Ravi; Modak, Brindaban; Hazra, Snehamoyee; Datta, Subarna; Ghosh, Barnali; Thakare, S. V.; Jha, S. N.; Bhattacharyya, D.

doi:10.1039/d3cp00062a

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp00062a

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Comprehensive study on the origin of orthorhombic phase stabilization in Gd-doped HfO₂ and DFT calculations

Debashis Banerjee¹,

C.C. Dey²,

Ravi Kumar³

et al.

Abstract: In recent time, ultra thin film of Hafnium Oxide (HfO2) has shown ferroelectricity (FE) attributed to the orthorhombic (o) phase of HfO2 with space group Pca21. This polar o-phase could...

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Enhancement of dielectric constant in Sm:Zr co-doped HfO2 films synthesized by cost-effective method

Sabhya,

Kekuda,

Rao K

2024

Ceramics International

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Enhancement of dielectric constant in Sm:Zr co-doped HfO2 films synthesized by cost-effective method

Sabhya,

Kekuda,

Rao K

2024

Ceramics International

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Structure and stability of La- and hole-doped hafnia with/without epitaxial strain

Cheng,

Tian,

Liu

et al. 2024

J. Phys.: Condens. Matter

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The signiﬁcance of hafnia in the semiconductor industry has been ampliﬁed following the unearthing of its ferroelectric properties. We investigated the structure and electrical properties of La- and hole-doped HfO2 with/without epitaxial strain by ﬁrst-principles calculations. It is found that the charge compensated defect with oxygen vacancy (LaHfVO) and uncompensated defect (LaHf), compared to the undoped case, make the ferroelectric orthorhombic Pca21 phase (o phase) more stable. Conversely, the electrons compensated defect (LaHf+e) makes the nonpolar monoclinic P21/c phase (m phase) more stable. Furthermore, both pure hole doping (without ions substituent) and compressive strain can stabilize the o phase. Our work offers a new perspective on enhancing the ferroelectricity of hafnia.

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Comprehensive study on the origin of orthorhombic phase stabilization in Gd-doped HfO₂ and DFT calculations

Abstract: In recent time, ultra thin film of Hafnium Oxide (HfO2) has shown ferroelectricity (FE) attributed to the orthorhombic (o) phase of HfO2 with space group Pca21. This polar o-phase could...

Cited by 2 publications

References 57 publications

Enhancement of dielectric constant in Sm:Zr co-doped HfO2 films synthesized by cost-effective method

Enhancement of dielectric constant in Sm:Zr co-doped HfO2 films synthesized by cost-effective method

Structure and stability of La- and hole-doped hafnia with/without epitaxial strain

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Comprehensive study on the origin of orthorhombic phase stabilization in Gd-doped HfO2 and DFT calculations

Abstract: In recent time, ultra thin film of Hafnium Oxide (HfO2) has shown ferroelectricity (FE) attributed to the orthorhombic (o) phase of HfO2 with space group Pca21. This polar o-phase could...

Cited by 2 publications

References 57 publications

Enhancement of dielectric constant in Sm:Zr co-doped HfO2 films synthesized by cost-effective method

Enhancement of dielectric constant in Sm:Zr co-doped HfO2 films synthesized by cost-effective method

Structure and stability of La- and hole-doped hafnia with/without epitaxial strain

Contact Info

Product

Resources

About

Comprehensive study on the origin of orthorhombic phase stabilization in Gd-doped HfO₂ and DFT calculations