TY - JOUR ID - 14042 TI - Electronic Properties of the ChalcopyritesAgFeS<sub>2</sub>, AgFeSe<sub>2</sub> and AgFeTe<sub>2</sub> Compounds JO - Advanced Materials Letters JA - AML LA - en SN - 0976-3961 AU - N. Omehe, N. AU - N.Nwachuku, D. AD - Y1 - 2021 PY - 2021 VL - 12 IS - 1 SP - 1 EP - 6 KW - AgFeS2 KW - AgFeSe2 KW - AgFeTe2 KW - electronic band structure KW - chalcopyrite materials DO - 10.5185/amlett.2021.011597 N2 - The electronic properties of the ChalcopyritesAgFeS2, AgFeSe2 and AgFeTe2 have been investigated using the pseudopotential method within the density functional theory (DFT). The LDA+U technique and the projector augmented waves (PAW) were used for the electronic band structure calculations, while the norm-conserving pseudopotentials were used for the structure optimization. The calculated results showed that AgFeS2, AgFeSe2 and AgFeTe2 are semiconductors with energy bandgap values of 3.33 eV, 0.05 eV and 1.30 eV respectively. The transition points in the band structure were all notable because of the narrowness of the bands about the Fermi level. The total density of states and their corresponding partial density of states were also computed. UR - https://aml.iaamonline.org/article_14042.html L1 - https://aml.iaamonline.org/article_14042_afcc09abecf0f5715f4b30a133858a99.pdf ER -