First-principles calculations of structural, electronic, optical and thermoelectric properties of doped binary chalcogenides Sn1-xAxSe (A= Au and Ag) for energy applications
- Authors
- Abbas, Zeesham; Fatima, Kisa; Hussain, Sajjad; Al-Qaisi, Samah; Parveen, Amna; Muhammad, Shabbir; Chaudhry, Aijaz Rasool; Al-Sehemi, Abdullah G.; Aslam, Muhammad
- Issue Date
- Dec-2023
- Publisher
- ACADEMIC PRESS INC ELSEVIER SCIENCE
- Keywords
- DFT; First-principles calculations; Intermediate band; Energy devices; Optoelectronic properties; Thermoelectric properties
- Citation
- JOURNAL OF SOLID STATE CHEMISTRY, v.328
- Journal Title
- JOURNAL OF SOLID STATE CHEMISTRY
- Volume
- 328
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/90097
- DOI
- 10.1016/j.jssc.2023.124357
- ISSN
- 0022-4596
1095-726X
- Abstract
- The first-principles based DFT calculations were used to investigate the effect of transition metal (TM) doping on structural, electronic, optical and thermoelectric properties of Sn1-xAxSe (A = Au and Ag). The PBE-GGA approximation is used to calculate ground state properties of TM doped SnSe. These compounds show the presence of type-II intermediate band (IB) at Fermi level. A considerable energy bandgap is present between IB and conduction band. Significant contributions from Ag/Au and Se-atom in valence bands of Sn1-xAxSe (A = Au and Ag) are evident from presented DOS spectra. The calculated Fermi surfaces and Seebeck coefficient (S) confirms p-type nature of these semiconductors. From epsilon 2(omega) spectra, it is evident that Sn1-xAxSe (A = Au and Ag) absorbs maximum number of incident photons in infrared (at-0.5 eV) and visible (at-2.2 eV) regions. The calculated values of n(omega) are 2.27 and 2.58 for Sn1-xAgxSe and Sn1-xAuxSe, respectively. We can confirm that Sn1-xAxSe (A = Au and Ag) are promising candidates for energy applications (especially solar cells) based on their optoelectronic and thermoelectric properties.
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