First Principle Investigation on Electronic Properties of Cationic and Anionic CO-Alloyed Cu2ZnSnS4 Kesterite Material
The primary goal of kesterite alloying is to allow for fine tweaking of the material's characteristics for advanced device engineering. Additionally, it is seen as a viable solution to inherent kesterite absorber difficulties such as the Cu/Zn disorder or Sn multivalency. The most interestin...
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| Format: | Article |
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Department of Physics, Kaduna State University, Nigeria
2022-12-01
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| Series: | Physics Access |
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| Online Access: | https://physicsaccess.com/articles/published/PA-JPET-SPECIAL_36.pdf |
| _version_ | 1828044721248796672 |
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| author | Aliyu A Masanawa Alhassan Shuaibu Muhammed M Aliyu Ismail Magaji |
| author_facet | Aliyu A Masanawa Alhassan Shuaibu Muhammed M Aliyu Ismail Magaji |
| author_sort | Aliyu A Masanawa |
| collection | DOAJ |
| description | The primary goal of kesterite alloying is to allow for fine tweaking of the material's
characteristics for advanced device engineering. Additionally, it is seen as a viable solution to
inherent kesterite absorber difficulties such as the Cu/Zn disorder or Sn multivalency. The most
interesting alloying elements for kesterite are Ag replacing Cu, Cd replacing Zn, and Ge
replacing Sn for cationic substitution, as well as Se replacing S for anionic substitution. This
research work investigates the effect of alloying CZTS with Silver (Ag) (Cation) and Selenium
(Se) (Anion) theoretically using Density Functional Theory (DFT). The compounds were found
to exhibit indirect bandgap characteristics, with conduction band minima (CBM) and valence
band maxima (VBM) located between the N and gamma points of the Brillouin zone for pure
kesterite Cu2ZnSnS4 and between the N and A points for alloyed Ag2ZnSnSe4 respectively. The
bandgap of around 1.22 eV and 0.78 eV were recorded for the pure and alloyed kesterite
materials. From the obtained results, a shrink in bandgap was observed due to the presence of
heavy anion (Se) and cation (Ag) alloying at the same time. It was also found that the
contribution of different atomic orbitals to the formation of the valence and conduction bands
is approximately identical for pure and alloyed materials. |
| first_indexed | 2024-04-10T18:00:22Z |
| format | Article |
| id | doaj.art-3a4215b4bbae4281975c7dcd2cc42b79 |
| institution | Directory Open Access Journal |
| issn | 2714-500X 2756-3898 |
| language | English |
| last_indexed | 2024-04-10T18:00:22Z |
| publishDate | 2022-12-01 |
| publisher | Department of Physics, Kaduna State University, Nigeria |
| record_format | Article |
| series | Physics Access |
| spelling | doaj.art-3a4215b4bbae4281975c7dcd2cc42b792023-02-02T16:13:56ZengDepartment of Physics, Kaduna State University, NigeriaPhysics Access2714-500X2756-38982022-12-0123 (SP/ISS/2022/01)131610.47514/phyaccess.sp.iss.2022.1.003First Principle Investigation on Electronic Properties of Cationic and Anionic CO-Alloyed Cu2ZnSnS4 Kesterite MaterialAliyu A Masanawa0Alhassan Shuaibu1Muhammed M Aliyu2Ismail Magaji3Department of Science Laboratory, Kaduna Polytechnic, Kaduna, Kaduna State, NigeriaDepartment of Physics, Kaduna State University, Kaduna, Kaduna State, NigeriaDepartment of Physics, Kaduna State University, Kaduna, Kaduna State, NigeriaDepartment of Physics, Kaduna State University, Kaduna, Kaduna State, NigeriaThe primary goal of kesterite alloying is to allow for fine tweaking of the material's characteristics for advanced device engineering. Additionally, it is seen as a viable solution to inherent kesterite absorber difficulties such as the Cu/Zn disorder or Sn multivalency. The most interesting alloying elements for kesterite are Ag replacing Cu, Cd replacing Zn, and Ge replacing Sn for cationic substitution, as well as Se replacing S for anionic substitution. This research work investigates the effect of alloying CZTS with Silver (Ag) (Cation) and Selenium (Se) (Anion) theoretically using Density Functional Theory (DFT). The compounds were found to exhibit indirect bandgap characteristics, with conduction band minima (CBM) and valence band maxima (VBM) located between the N and gamma points of the Brillouin zone for pure kesterite Cu2ZnSnS4 and between the N and A points for alloyed Ag2ZnSnSe4 respectively. The bandgap of around 1.22 eV and 0.78 eV were recorded for the pure and alloyed kesterite materials. From the obtained results, a shrink in bandgap was observed due to the presence of heavy anion (Se) and cation (Ag) alloying at the same time. It was also found that the contribution of different atomic orbitals to the formation of the valence and conduction bands is approximately identical for pure and alloyed materials.https://physicsaccess.com/articles/published/PA-JPET-SPECIAL_36.pdfkesterite materialdensity functional theorybandgapphotovoltaicalloying |
| spellingShingle | Aliyu A Masanawa Alhassan Shuaibu Muhammed M Aliyu Ismail Magaji First Principle Investigation on Electronic Properties of Cationic and Anionic CO-Alloyed Cu2ZnSnS4 Kesterite Material Physics Access kesterite material density functional theory bandgap photovoltaic alloying |
| title | First Principle Investigation on Electronic Properties of Cationic and Anionic CO-Alloyed Cu2ZnSnS4 Kesterite Material |
| title_full | First Principle Investigation on Electronic Properties of Cationic and Anionic CO-Alloyed Cu2ZnSnS4 Kesterite Material |
| title_fullStr | First Principle Investigation on Electronic Properties of Cationic and Anionic CO-Alloyed Cu2ZnSnS4 Kesterite Material |
| title_full_unstemmed | First Principle Investigation on Electronic Properties of Cationic and Anionic CO-Alloyed Cu2ZnSnS4 Kesterite Material |
| title_short | First Principle Investigation on Electronic Properties of Cationic and Anionic CO-Alloyed Cu2ZnSnS4 Kesterite Material |
| title_sort | first principle investigation on electronic properties of cationic and anionic co alloyed cu2znsns4 kesterite material |
| topic | kesterite material density functional theory bandgap photovoltaic alloying |
| url | https://physicsaccess.com/articles/published/PA-JPET-SPECIAL_36.pdf |
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