Structural origin of the semiconducting properties of Sb[sub 4]Mo[sub 20]O[sub 62]

Journal Article · Sun Aug 01 04:00:00 EDT 1993 · Journal of Solid State Chemistry; (United States)

DOI:https://doi.org/10.1006/jssc.1993.1236· OSTI ID:7207425

Canadell, E ^[1]; Evain, M; Ganne, M ^[2]; Whangbo, Myung-Hwan ^[3]

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1. Universite de Paris-Sud (France)
2. Universite de Nantes (France)
3. North Carolina State Univ., Raleigh, NC (United States)

The origin of the semiconducting properties of the molybdenum bronze Sb[sub 4]Mo[sub 20]O[sub 62] was examined by performing tight-binding electronic band structure calculations. These calculations show a band gap at the Fermi level, so that Sb[sub 4]Mo[sub 20]O[sub 62] is not a Mott insulator but a regular semiconductor. Analysis of the low-lying t[sub 2g]-block bands reveals that the band gap originates from the O-Mo...O alternations in the six different types of MoO[sub 6] octahedra present in Sb[sub 4]Mo[sub 20]O[sub 62], and the conductivity of this bronze is one-dimensional despite its three-dimensional crystal structure. The conducting properties of other M[sub 4]M[prime][sub 20]O[sub 62] (M = Sb, Bi; M[prime] = Mo, W) phases are also discussed.

• OSTI ID: 7207425
• Journal Information: Journal of Solid State Chemistry; (United States), Journal Name: Journal of Solid State Chemistry; (United States) Vol. 105:2; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602 -- Other Materials-- Structure & Phase Studies
360606* -- Other Materials-- Physical Properties-- (1992-)
ANTIMONY COMPOUNDS
ANTIMONY OXIDES
BAND THEORY
CHALCOGENIDES
CRYSTAL STRUCTURE
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
MATERIALS
MATHEMATICAL MODELS
MOLYBDENUM COMPOUNDS
MOLYBDENUM OXIDES
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
REFRACTORY METAL COMPOUNDS
SEMICONDUCTOR MATERIALS
TRANSITION ELEMENT COMPOUNDS