DFT study of CdSe nanotube doped with Cr atom

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Guliyev J., Jalilli J., Ismayilova N.

Turkish Computational and Theoretical Chemistry, vol.9, no.2, pp.1-7, 2025 (Scopus)

• Nəşrin Növü: Article / Article
• Cild: 9 Say: 2
• Nəşr tarixi: 2025
• Doi nömrəsi: 10.33435/tcandtc.1505933
• jurnalın adı: Turkish Computational and Theoretical Chemistry
• Jurnalın baxıldığı indekslər: Scopus
• Səhifə sayı: pp.1-7
• Açar sözlər: density of state, DFT, electronic structure, nanotube, optical properties
• Açıq Arxiv Kolleksiyası: Məqalə
• Adres: Yox

Qısa məlumat

Electronic and optical properties of doped with Cr atom CdSe nanotube investigated from first principles calculations with GGA/PBE exchange correlation functional. The CdSe nanotube electronic properties were studied in terms of band structures and density of states spectrum. The DOS calculation provides the insight for the localization of charges in the valence and conduction band. It was found that, doped with Cr atoms CdSe nanotube show half metallic properties. The imaginary and real part of dielectric function were calculated for pure and Cr doped nanotube and compared. Our calculations show that Cr atom induce blue shift for spin down states and red shift for spin up states. The half metallic behavior makes Cr doped CdSe nanotube suitable to be used in spintronic devices.