Underlying mechanism of surface (001) cubic ATiO3 (A = Pb, Sn) in enhancing thermoelectric performance of thin-film application using density functional theory

Alam, N.N.; Malik, Norasyikin Abdul; Samat, Mohd Hazrie; Hussin, Nur Hafiz; Jaafar, N. K.; Radzwan, Afiq; Mohyedin, Muhammad Zamir; Haq, Bakhtiar Ul; Ali, Ab Malik Marwan; Hassan, Oskar Hasdinor; Yahya, Muhd Zu Azhan; Taib, Mohamad Fariz Mohamad

doi:10.1016/j.surfin.2021.101524

Cited by 5 publications

(1 citation statement)

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“…Tungsten oxide and graphene oxide (WO 3 -GO) nanocomposite is an excellent antibacterial as well as an anticancer agent [30]. BaTiO 3 may be used as an electrical insulator and a piezoelectric substance in different kinds of microphones as well as other transducers [31]. SrTiO 3 is an outstanding photocatalyst for the extremely important water splitting process [32,33].…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces

et al. 2022

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We present and discuss the results of surface relaxation and rumpling computations for ReO3, WO3, SrTiO3, BaTiO3 and BaZrO3 (001) surfaces employing a hybrid B3LYP or B3PW description of exchange and correlation. In particular, we perform the first B3LYP computations for O-terminated ReO3 and WO3 (001) surfaces. In most cases, according to our B3LYP or B3PW computations for both surface terminations BO2- and O, AO-terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) surface upper layer atoms shift downwards, towards the bulk, the second layer atoms shift upwards and the third layer atoms, again, shift downwards. Our ab initio computes that ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) surface Γ-Γ bandgaps are always smaller than their respective bulk Γ-Γ bandgaps. Our first principles compute that B-O atom chemical bond populations in the BaTiO3, SrTiO3 and BaZrO3 perovskite bulk are always smaller than near their BO2-terminated (001) surfaces. Just opposite, the Re-O and W-O chemical bond populations in the ReO3 (0.212e) and WO3 (0.142e) bulk are slightly larger than near the ReO2 and WO2-terminated ReO3 as well as WO3 (001) surfaces (0.170e and 0.108e, respectively).

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Section: Introductionmentioning

confidence: 99%

Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces

et al. 2022

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Electronic structure of two-dimensional-layered PbTiO3 perovskite crystal: an extended tight-binding study based on DFT

Çelik

2022

Bull Mater Sci

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Isotropic pressure-induced electronic band structure of BaTiO₃, SrTiO₃ and CaTiO₃ with its impact on structural and optical properties: ab-initio calculation

Rafique

Gillani

2022

Molecular Simulation

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Underlying mechanism of surface (001) cubic ATiO3 (A = Pb, Sn) in enhancing thermoelectric performance of thin-film application using density functional theory

Cited by 5 publications

References 48 publications

Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces

Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces

Electronic structure of two-dimensional-layered PbTiO3 perovskite crystal: an extended tight-binding study based on DFT

Isotropic pressure-induced electronic band structure of BaTiO₃, SrTiO₃ and CaTiO₃ with its impact on structural and optical properties: ab-initio calculation

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Underlying mechanism of surface (001) cubic ATiO3 (A = Pb, Sn) in enhancing thermoelectric performance of thin-film application using density functional theory

Cited by 5 publications

References 48 publications

Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces

Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces

Electronic structure of two-dimensional-layered PbTiO3 perovskite crystal: an extended tight-binding study based on DFT

Isotropic pressure-induced electronic band structure of BaTiO3, SrTiO3 and CaTiO3 with its impact on structural and optical properties: ab-initio calculation

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Product

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Isotropic pressure-induced electronic band structure of BaTiO₃, SrTiO₃ and CaTiO₃ with its impact on structural and optical properties: ab-initio calculation