1. First-principles calculations of structural, electronic, optical and thermoelectric properties of doped binary chalcogenides Sn1-xAxSe (A= Au and Ag) for energy applications.
- Author
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Abbas, Zeesham, Fatima, Kisa, Hussain, Sajjad, Al-Qaisi, Samah, Parveen, Amna, Muhammad, Shabbir, Chaudhry, Aijaz Rasool, Al-Sehemi, Abdullah G., and Aslam, Muhammad
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THERMOELECTRIC materials , *SEEBECK coefficient , *OPTICAL properties , *FERMI surfaces , *P-type semiconductors , *CONDUCTION bands - 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 Sn 1-x A x Se (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 Sn 1-x A x Se (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 ε 2 (ω) spectra, it is evident that Sn 1-x A x Se (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 (ω) are 2.27 and 2.58 for Sn 1-x Ag x Se and Sn 1-x Au x Se, respectively. We can confirm that Sn 1-x A x Se (A = Au and Ag) are promising candidates for energy applications (especially solar cells) based on their optoelectronic and thermoelectric properties. [Display omitted] • Electronic, optical and thermoelectric properties of Sn 1-x A x Se (A = Ag and Au) are investigated ab-initio. • Sn 1-x A x Se (A = Ag and Au) show type-II intermediate band in their band structures. • These compounds are p-type materials based on Fermi surface and Seebeck coefficient. • Optical spectra show major absorption peaks in visible region around 2.2 eV. • Among the considered compounds, Sn 1-x Au x Se shows the highest absorption. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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