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Indonesian Physical Review
Published by Universitas Mataram
ISSN : 26151278     EISSN : 26147904     DOI : -
Core Subject : Science, Education,
Education Physics
Indonesian Physical Review is a peer review journal which is managed and published by Physics Departement, Faculty of Mathematics and Natural Sciences, Universitas Mataram. This journal is published periodically three times a year, in January, May and September. IPR is Open Accsess for all readers and includes research developments in physics both experimentally and analytically. Focus and scope include Theoritical Physics, Computation, Material sciences, Instrumentation, Biophysics, Geophysics, and Optics.
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Articles 221 Documents
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Kajian First Principles tentang Sifat Elektronik dan Optik Semikonduktor ZnO dengan co-doping CoX (X = Cr, Mn, Ti, V) Prayoga, Harry; Rajak, Abdul; Widiyani, Agustina; Prayogo, Priyan; Musfiroh, Fatimatul; Pardede, Indra
Indonesian Physical Review Vol. 9 No. 1 (2026)
Publisher : Universitas Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/ipr.v9i1.530

Abstract

The development of solar energy materials is essential for achieving the Sustainable Development Goals (SDGs). However, their performance is often limited by the electronic and optical properties of commonly used semiconductors. Unlike previous DFT studies mostly focused on non–transition metal dopants (e.g., Al, Ga), this work explores pristine ZnO, single cobalt (Co) doping, and CoX (X = chromium (Cr), manganese (Mn), titanium (Ti), and vanadium (V)) codoping to reveal how single and dual 3d-orbital interactions modify its electronic and optical behavior. This study investigates the effects of transition metal codoping CoX (X = Cr, Mn, Ti, V) on ZnO using Density Functional Theory (DFT) and DFT with Hubbard U correction (DFT+U) within the Generalized Gradient Approximation (GGA) to evaluate opto-electronic properties. The bandgap of pristine ZnO was calculated as ~0.80 eV with standard DFT, while ZnO-Co and ZnO-CoX exhibited zero bandgap with a flatband due to conduction band overlap with the Fermi level, indicating metallic behavior resulting from d-orbital contributions. DFT+U improved the pristine ZnO bandgap to ~1.08 eV, although Co-doped and CoX co-doped remained metallic. Orbital resolved analysis shows that Ti and V introduce states near the valence band, while Cr and Mn shift states deeper below the Fermi level, reflecting distinct d-orbital interactions. The theoretical band gaps underestimated experimental values due to strong electron correlation in ZnO. Optical analysis revealed that Co and CoX codoping shifts the absorption edge into the visible range and enhances the absorption intensity. The presence of dopants alters the electronic band structure and enhances optical absorption in the visible range, underscoring their effectiveness in engineering ZnO-based semiconductors for optimized optoelectronic responses.

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