Electro-optic and thermoelectric reponse of SiP and SiAs for solar and thermal applications

Abstract Based on first-principles calculations, we investigated the electro-optic and thermoelectric properties of SiX (X = P, As). We find that the SiP (−0.17 eV/atom) is more favorable than SiAs (−0.12 eV/atom) due to higher formation energies. The dynamical stability is calculated from the phono...

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Published inPhysica scripta Vol. 99; no. 4; pp. 45959 - 45970
Main Authors Asghar, Mazia, Waheed, Hafiza Sumaira, Shabbir, Aima, Ullah, Hamid, Khan, M Junaid Iqbal, Anjum, Faiza, Noor, N A, El-Sheikh, Mohamed A, Iqbal, M Waqas
Format Journal Article
LanguageEnglish
Published IOP Publishing 01.04.2024
Subjects
optoelectronic properties
solar cell
thermoelectric applications
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Abstract Abstract Based on first-principles calculations, we investigated the electro-optic and thermoelectric properties of SiX (X = P, As). We find that the SiP (−0.17 eV/atom) is more favorable than SiAs (−0.12 eV/atom) due to higher formation energies. The dynamical stability is calculated from the phonon spectra, and the non-negative frequencies confirms the stable nature of SiX. Our calculated electronic band gap shows the semiconductor nature of the SiP, and SiAs with the band gap values of 2.33 eV, and 2.04 eV, respectively. Interestingly, the SiP possesses a direct band gap, which could be promising for optoelectronic devices. Additionally, we performed calculations by replacing P/As with Se atom, and observed that the semiconducting nature is alter to metallic one. The sharp peaks in the optical spectra confirms the electron transition from valance band to conduction band. The SiX (X = P, As) compound strongly absorbed light of energy 4.0 eV, which suggests it a potential candidate for solar cell applications. Furthermore, the compound exhibited the strong absorption of whole sun spectrum (ultra-violet to infra-red wave length), makes it capable for the applications in optical devices. Additionally, we have computed the thermoelectric properties using Boltztrap code. We have estimated the zT value 0.67 and 0.76 for SiP and SiAs, respectively. Both the SiAs and SiP exhibits a high zT, which could be applicable in the thermoelectric devices. Based on our calculated results, we anticipate that our studied materials could be an encouraging candidate for optical devices and thermoelectric devices.
AbstractList Abstract Based on first-principles calculations, we investigated the electro-optic and thermoelectric properties of SiX (X = P, As). We find that the SiP (−0.17 eV/atom) is more favorable than SiAs (−0.12 eV/atom) due to higher formation energies. The dynamical stability is calculated from the phonon spectra, and the non-negative frequencies confirms the stable nature of SiX. Our calculated electronic band gap shows the semiconductor nature of the SiP, and SiAs with the band gap values of 2.33 eV, and 2.04 eV, respectively. Interestingly, the SiP possesses a direct band gap, which could be promising for optoelectronic devices. Additionally, we performed calculations by replacing P/As with Se atom, and observed that the semiconducting nature is alter to metallic one. The sharp peaks in the optical spectra confirms the electron transition from valance band to conduction band. The SiX (X = P, As) compound strongly absorbed light of energy 4.0 eV, which suggests it a potential candidate for solar cell applications. Furthermore, the compound exhibited the strong absorption of whole sun spectrum (ultra-violet to infra-red wave length), makes it capable for the applications in optical devices. Additionally, we have computed the thermoelectric properties using Boltztrap code. We have estimated the zT value 0.67 and 0.76 for SiP and SiAs, respectively. Both the SiAs and SiP exhibits a high zT, which could be applicable in the thermoelectric devices. Based on our calculated results, we anticipate that our studied materials could be an encouraging candidate for optical devices and thermoelectric devices.
Author El-Sheikh, Mohamed A
Shabbir, Aima
Ullah, Hamid
Noor, N A
Anjum, Faiza
Khan, M Junaid Iqbal
Iqbal, M Waqas
Asghar, Mazia
Waheed, Hafiza Sumaira
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  fullname: Shabbir, Aima
  organization: RIPHAH International University Department of Physics, Lahore Campus, Pakistan
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  fullname: Ullah, Hamid
  organization: University of Ulsan Multiscale Materials Modeling Laboratory, Department of Physics, Ulsan 44610, Republic of Korea
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  givenname: M Junaid Iqbal
  orcidid: 0000-0002-8051-7098
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  organization: King Saud University Botany and Microbiology Department, College of Science, Riyadh, 11451, Saudi Arabia
– sequence: 9
  givenname: M Waqas
  orcidid: 0000-0003-2465-8862
  surname: Iqbal
  fullname: Iqbal, M Waqas
  organization: RIPHAH International University Department of Physics, Lahore Campus, Pakistan
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Snippet Abstract Based on first-principles calculations, we investigated the electro-optic and thermoelectric properties of SiX (X = P, As). We find that the SiP...
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SubjectTerms optoelectronic properties
solar cell
thermoelectric applications
Title Electro-optic and thermoelectric reponse of SiP and SiAs for solar and thermal applications
URI https://iopscience.iop.org/article/10.1088/1402-4896/ad32b8
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