Ab initio study of electronic and optical properties of penta-SiC2 and-SiGeC4 monolayers for solar energy conversion

Bouziani, I.Moulay Ismail Univ Meknes, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco. (författare)

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.

Haman, Z.Moulay Ismail Univ Meknes, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco. (författare)
Kibbou, M.Moulay Ismail Univ Meknes, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco. (författare)
Benhouria, Y.Moulay Ismail Univ Meknes, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco. (författare)
Essaoudi, I.Moulay Ismail Univ Meknes, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco. (författare)
Ainane, AbdelmajidUppsala 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(Swepub:uu)abdai143 (författare)
Ahuja, Rajeev,1965-Uppsala universitet,Materialteori,Condensed Matter Theory Group(Swepub:uu)rajeeva (författare)
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)

Ingår i:Superlattices and Microstructures: ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD1420749-60361096-3677

Av författaren/redakt...: Bouziani, I.; Haman, Z.; Kibbou, M.; Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmaj ...; visa fler...; Ahuja, Rajeev, 1 ...; visa färre...

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