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Ab initio study of ...
Ab initio study of electronic and optical properties of penta-SiC2 and-SiGeC4 monolayers for solar energy conversion
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- Bouziani, I. (författare)
- Moulay Ismail Univ Meknes, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco.
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- Haman, Z. (författare)
- Moulay Ismail Univ Meknes, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco.
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- Kibbou, M. (författare)
- Moulay Ismail Univ Meknes, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco.
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- Benhouria, Y. (författare)
- Moulay Ismail Univ Meknes, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco.
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- Essaoudi, I. (författare)
- Moulay Ismail Univ Meknes, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco.
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- Ainane, Abdelmajid (författare)
- Uppsala universitet,Materialteori,Moulay Ismail Univ Meknes, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco.;Max Planck Inst Phys Complexer Syst, Nothnitzer Str 38, D-01187 Dresden, Germany.,Condensed Matter Theory Group
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- Ahuja, Rajeev, 1965- (författare)
- Uppsala universitet,Materialteori,Condensed Matter Theory Group
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Moulay Ismail Univ Meknes, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco Materialteori (creator_code:org_t)
- ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD, 2020
- 2020
- Engelska.
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Ingår i: Superlattices and Microstructures. - : ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD. - 0749-6036 .- 1096-3677. ; 142
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- In the current study, we explore theoretically electronic and optical properties of penta-SiC2 and -SiGeC4 monolayers based on ab initio computations and utilizing modified Becke-Johnson generalized gradient-approximation (mBJ-GGA) within the density functional theory. The calculated results show that both 2D penta-SiC2 and -SiGeC4 are structurally stable, according to their negative formation energy. Furthermore, we have found that the penta-SiC2 and -SiGeC4 semiconductors show indirect and moderate band gaps of 1.75 and 1.62 eV by employing mBJGGA functional, respectively. Also, these systems present sigma- and pi-bond between two nearest neighbor carbon atoms by overlapping sp(2)-sp(2) and p-p orbitals, respectively, as well as an ionic bond between two nearest neighbor Si-C and Ge-C atoms. Additionally, we have shown that the considered compounds exhibit small reflectivity and high absorption peaks in visible region with the shift of absorption edge of 2D penta-SiGeC4 to the low energy visible region due to its small band gap compared to that of 2D penta-SiC2. These findings make both penta-SiC2 and -SiGeC4 monolayer semiconductors promising candidates for photovoltaic technology.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Density functional theory
- Ab initio computations
- Monolayer semiconductors
- Pentagonal structure
- Photovoltaic technology
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- art (ämneskategori)
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