A computational study for mechanical, thermoelectric and optoelectronic applications of BiAlO3 under static pressure

Ullah, Hafiz Muhammad Naeem; Rizwan, Muhammad; Ali, Syed Shahbaz; Usman, Zahid; Ma, Xiaoqing; Cao, Chuanbao

doi:10.1016/j.jpcs.2022.110819

Cited by 8 publications

(2 citation statements)

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“…A material's yielding properties may be shown through Pough Ratio under external pressure. Pough ratio, less than 1.75, indicates fragile behavior of the SZO otherwise it will show yielding behaviour [21]. According to Table 3, current material exhibits a brittle character between 0 and 10 GPa and a yielding characteristic of SZO is evident for pressures higher that 10 GPA, most accurately for pressure ranges between 20-40 GPa.…”

Section: Elastic and Mechanical Propertiesmentioning

confidence: 80%

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Quantum Mechanical Investigation of the Structural Stability, pressure-induced Thermoelectric response, Electronic and optical behavior of SrZrO3 under Extreme Conditions

Rizwan

Ullah

Ali

et al. 2023

Preprint

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The mechanical stability, band gap enhancement, optical response and impact of pressure on thermoelectric figure of merit are considered vital parameters from thermoelectric device’s perspective based on SrZrO3 (SZO). The knowledge of elastic constant expressed structural stability of SZO (cubic symmetry) even at elevated pressures. Cauchy’s pressure and Poisson’s ratios demonstrated brittle behavior of SZO till 10GPa, and it transformed to ductile material for higher pressures. The topology of electronic band structure and its pressure effects are discussed with the help of density of states. Optical properties expressed significant shifting to higher energy values as a function of pressure. Seebeck coefficient and electrical conductivity showed an increasing trend with the application of external pressure, with no significant change in their graphical behavior from its ambient conditions. The lowest value of ZT is obtained at 40GPa. The structural stability and sustained thermoelectric behavior at higher pressure declares SZO as ideal candidate for energy applications at extreme conditions.

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Section: Elastic and Mechanical Propertiesmentioning

confidence: 80%

“…In order to be more affordable and more effective source of energy, new end materials must exhibit higher thermoelectric behaviour [21]. Performance of thermoelectric systems can be predicted by a figure of merit (ZT) or power factor (PF) [22].…”

Section: Introductionmentioning

confidence: 99%