Structural, electronic and thermoelectric properties of boron phosphorous nitride B 2 PN via first principles study.

Autor: Amina; Department of Physics, Bacha Khan University Charsadda Pakistan dramina.faculty@bkuc.edu.pk., Al-Qaisi S; Palestinian Ministry of Education and Higher Education Nablus Palestine., Quraishi AM; Department of Electrical Engineering, College of Engineering, Qassim University Buraydah 51452 Saudi Arabia., Safeen A; Department of Physics, University of Poonch Rawalakot AJK 12350 Pakistan., Formanova S; Department of Chemistry and Its Teaching Methods, Tashkent State Pedagogical University Tashkent Uzbekistan., Tirth V; Mechanical Engineering Department, College of Engineering, King Khalid University Abha 61421 Asir Kingdom of Saudi Arabia.; Centre for Engineering and Technology Innovations, King Khalid University Abha 61421 Asir Kingdom of Saudi Arabia., Algahtani A; Mechanical Engineering Department, College of Engineering, King Khalid University Abha 61421 Asir Kingdom of Saudi Arabia., Almahri A; Department of Chemistry, College of Science and Humanities in Prince Sattam Bin Abdulaziz University Al-Kharj 11942 Saudi Arabia., Elboughdiri N; Chemical Engineering Department, College of Engineering, University of Ha'il P.O. Box 2440 Ha'il 81441 Saudi Arabia.; Chemical Engineering Process Department, National School of Engineers Gabes, University of Gabes Gabes 6029 Tunisia., Mohammed RM; PhD in Clinical Microbiology, College of Nursing, Al-Mustaqbal University Iraq., Hadia NMA; Department of Physics, College of Science, Jouf University Sakaka 2014 Al-Jouf Saudi Arabia., Alsuhaibani AM; Department of Physical Sport Sciences, College of Sport Sciences & Physical Activity, Princess Nourah bint Abdulrahman University P.O. Box 84428 Riyadh 11671 Saudi Arabia., Refat MS; Department of Chemistry, College of Science, Taif University P.O. Box 11099 Taif 21944 Saudi Arabia., Zaman A; Department of Physics, Riphah International University Islamabad 44000 Pakistan zaman.abid87@gmail.com.
Jazyk: angličtina
Zdroj: RSC advances [RSC Adv] 2024 Sep 18; Vol. 14 (40), pp. 29526-29534. Date of Electronic Publication: 2024 Sep 18 (Print Publication: 2024).
DOI: 10.1039/d4ra04742g
Abstrakt: A theoretical study of monolayer boron phosphorous nitride (B 2 PN) is performed to explore its electronic and thermoelectric properties. The thermodynamic stability is determined by the formation energy of a monolayer. The dynamic stability is obtained from the phonon dispersion curve. We performed an AMID simulation to ensure the thermal stability and found that our material is thermally stable at 700 K. The system possesses direct band gaps of 0.25 eV and 0.4 eV with Perdew-Burke-Ernzerhof (PBE) and hybrid functional (HSE), respectively. The Seebeck coefficient is found to be the same in both directions, and the maximum value is 1.55 mV K -1 . The relaxation time is found to be longer for the hole-doped system than the electron-doped system. It is observed that electrical conductivity is greater for hole-doped system in both directions, and a similar trend is observed for electronic thermal conductivity. We found that the lattice thermal conductivity of our systems is anisotropic. The lattice thermal conductivity along the Y -direction is greater than that in the X -direction. The calculation performed for the figure of merit ( ZT ) reveals that the system has a high ZT of 1.14 for a hole-doped system. The figure of merit makes the system a promising candidate for potential thermoelectric device applications.
Competing Interests: The authors declare no conflicting of interest.
(This journal is © The Royal Society of Chemistry.)
Databáze: MEDLINE
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