Large piezoelectric response of quarternary wurtzite nitride alloys and its physical origin from first principles

Tholander, Christopher; Tasnádi, Ferenc; Abrikosov, Igor A.; Hultman, Lars; Birch, Jens; Alling, Björn

doi:10.1103/physrevb.92.174119

Cited by 53 publications

(58 citation statements)

References 29 publications

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“…In particular, by combining group-4 transition metals with a group-2 alkaline-earth metal in equal amounts, novel semiconducting systems have been predicted, like Ti 0.5 Mg 0.5 N 124 and the wurtzite-structure (TM 0.5 ,M 0.5 ) x Al 1– x N alloys are investigated for piezoelectric properties. 125 , 126 These recent studies demonstrate the superior speed with which computationally based approaches can scan large pools of complex, uncharted materials and suggest candidates for a given property, before experimental verification is pursued. This emphasizes the promise for a future of theoretically driven materials discoveries, at least in the cases where the theoretical accuracy and methodological reliability is well established.…”

Section: Ternary Systemsmentioning

confidence: 99%

Transition-metal-nitride-based thin films as novel energy harvesting materials

2016

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Section: Ternary Systemsmentioning

confidence: 99%

Transition-metal-nitride-based thin films as novel energy harvesting materials

2016

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“…It remains a challenge to explore better piezoelectric wurtzite materials; there are many reports aiming to enhance piezoelectricity by element doping or codoping into parent materials. [4][5][6][7] Among the wurtzite materials, the highest piezoelectricity has been experimentally discovered for Sc x Al 1−x N (about 25 pC=N for x ∼ 0.5).…”

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confidence: 99%

Effects of lattice parameters on piezoelectric constants in wurtzite materials: A theoretical study using first-principles and statistical-learning methods

Momida

Oguchi

2018

Appl. Phys. Express

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Longitudinal piezoelectric constant (e 33 ) values of wurtzite materials, which are listed in a structure database, are calculated and analyzed by using first-principles and statistical learning methods. It is theoretically shown that wurtzite materials with high e 33 generally have small lattice constant ratios (c/a) almost independent of constituent elements, and approximately expressed as e 33 / c/a % (c/a) 0 with ideal lattice constant ratio (c/a) 0 . This relation also holds for highly-piezoelectric ternary materials such as Sc x Al 1%x N. We conducted a search for high-piezoelectric wurtzite materials by identifying materials with smaller c/a values. It is proposed that the piezoelectricity of ZnO can be significantly enhanced by substitutions of Zn with Ca. © 2018 The Japan Society of Applied Physics I n recent times, owing to their suitable mechanical and semiconducting properties, piezoelectric wurtzite semiconductors such as ZnO and GaN have received a lot of attention in the form of piezotronics and piezo-phototronics device materials.1) The wurtzite-type piezoelectric materials, especially AlN, have another advantage that these can be used in high-temperature environments, e.g., as sensors in automobile engines, because their noncentrosymmetric structures are stable even at high temperatures.2,3) However, the piezoelectric constants of wurtzite-type materials are generally much smaller than those of the perovskite-based materials such as Pb(Zr x Ti 1−x )O 3 , known as PZT, by few orders. It remains a challenge to explore better piezoelectric wurtzite materials; there are many reports aiming to enhance piezoelectricity by element doping or codoping into parent materials. 4-7)Among the wurtzite materials, the highest piezoelectricity has been experimentally discovered for Sc x Al 1−x N (about 25 pC=N for x ∼ 0.5).2,3) First-principles calculations have shown the microscopic effects of Sc on the piezoelectricity in Sc x Al 1−x N by demonstrating an enhancement in piezoelectricity with increase in x. 8,9) Tasnádi et al. have revealed that the piezoelectric enhancement comes from the large responses of atomic positions to external strain and the significant softening of elastic constant. 8) However, novel materials which are superior to Sc x Al 1−x N have not been synthesized yet as there are no clear and general material-design criteria practically usable for enhancing the piezoelectricity of wurtzite materials. It has been proposed theoretically that there exists a relationship between piezoelectricity and microscopic structures, 10) but the physical mechanism behind the relation with intricate parameters is not fully understood yet. Therefore, better understanding of piezoelectricity in wurtzite materials might lead to simple design criteria making it possible to find a controllable key parameter describing wurtzite piezoelectricity with the help of first-principles and machine learning techniques which have generated a great interest in the recent times. 11,12) In this study, we calculate longitudinal...

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“…In general, a positive energy of mixing indicates phase separating whereas a negative value indicates that the phase mixing is energetically stable. 36 It can be seen that negative values of E mix were found for all the mixing ratios (x) that were considered. These results, then, signify the stability of the proposed mixed-metal MOFs.…”

Section: Resultsmentioning

confidence: 89%

“…. In general, a positive energy of mixing indicates phase separating whereas a negative value indicates that the phase mixing is energetically stable …”

Section: Resultsmentioning

confidence: 99%

“…mmen‐Zn 2 (dobpdc) and mmen‐Mg 2 (dobpdc). Energy of mixing has been widely used to describe the stability of materials formed by mixing different pure phases, especially when pure phases and the resulting mixture possess the same periodic crystallinity. In this work, therefore, we assumed that mixed‐metal systems have the same crystallinity as their parent single‐metal species.…”

Section: Methodsmentioning

confidence: 99%

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Tuning carbon dioxide capture capability with structural and compositional design in mmen‐(Mg,Zn) (dobpdc) metal‐organic framework: density functional theory investigation

2018

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This paper presents a materials design for tuning the CO2‐capture capability of mixed‐metal‐organic framework mmen‐(ZnxMg1‐x)2(dobpdc) using density functional theory. The structural stability of a mixed‐metal structure with respect to its parent single‐metal species was investigated via energy of mixing (ΔEmix). We found that the ΔEmix of all mixed‐metal structures are negative, signifying exothermic mixing. This then indicates that mixed‐metal structures are energetically preferable compared with their non‐interacting single‐metal species. Moreover, the magnitudes of ΔEmix of all mixed‐metal structures are lower than 1 kJ/mol, implying an ‘ideal mixing’. Density‐of‐state analysis also reveals that the electronic structures of both Mg and Zn in mixed‐metal structures are not significantly different from those in parent single‐metal species, suggesting weak chemical interaction between Mg and Zn in mixed‐metal structures. For CO2‐adsorbed mmen‐(ZnxMg1‐x)2(dobpdc), we found that the adsorption energy (Eads) is a linear function of mixing ratio (x), and does not depend on how Mg and Zn atoms are arranged in forming different mixed‐metal structures. This can be described by the weak chemical interaction between Mg and Zn in a mixed‐metal structure. Consequently, Eads can then be predicted conveniently from the mixing ratio, while the adsorption properties of parent single‐metal species can be tuned with the proposed mixed‐metal method. We then expect that the knowledge of materials design using a mixed‐metal approach presented in this work would benefit the community in providing the ability to tune CO2 capture capability efficiently in the materials studied. © 2018 Society of Chemical Industry and John Wiley & Sons, Ltd.

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Large piezoelectric response of quarternary wurtzite nitride alloys and its physical origin from first principles

Cited by 53 publications

References 29 publications

Transition-metal-nitride-based thin films as novel energy harvesting materials

Transition-metal-nitride-based thin films as novel energy harvesting materials

Effects of lattice parameters on piezoelectric constants in wurtzite materials: A theoretical study using first-principles and statistical-learning methods

Tuning carbon dioxide capture capability with structural and compositional design in mmen‐(Mg,Zn) (dobpdc) metal‐organic framework: density functional theory investigation

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