Browsing by Subject I-V-VI2

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  • Atomic-and-electronic-structures-of-I-V-VI2-ternary-chalcogenides_2016_Journal-of-Science-Advanced-Materials-and-Devices.pdf.jpg
  • Article


  • Authors: Hoang, Khang; Subhendra D. Mahanti (2016)

  • Atomic and electronic structures of I-V-VI2 (I ¼ Na, K, Ag, Cu, Au; V ¼ As, Sb, Bi; VI ¼ S, Se, Te) are studied using first-principles hybrid density functional calculations. We find that the strong hybridization between the trivalent cation (As, Sb, and Bi) p states and the divalent anion (S, Se, and Te) p states tends to introduce electronic states in the band gap or pseudogap region and drive the systems toward metallicity. The atomic ordering on the cation sublattice of the ternary chalcogenides, therefore, has a strong impact on the energetics and the electronic structure in the neighborhood of the Fermi level as it determines if a certain atomic configuration is favorable to the...

Browsing by Subject I-V-VI2

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 1 of 1
  • Atomic-and-electronic-structures-of-I-V-VI2-ternary-chalcogenides_2016_Journal-of-Science-Advanced-Materials-and-Devices.pdf.jpg
  • Article


  • Authors: Hoang, Khang; Subhendra D. Mahanti (2016)

  • Atomic and electronic structures of I-V-VI2 (I ¼ Na, K, Ag, Cu, Au; V ¼ As, Sb, Bi; VI ¼ S, Se, Te) are studied using first-principles hybrid density functional calculations. We find that the strong hybridization between the trivalent cation (As, Sb, and Bi) p states and the divalent anion (S, Se, and Te) p states tends to introduce electronic states in the band gap or pseudogap region and drive the systems toward metallicity. The atomic ordering on the cation sublattice of the ternary chalcogenides, therefore, has a strong impact on the energetics and the electronic structure in the neighborhood of the Fermi level as it determines if a certain atomic configuration is favorable to the...