Structural origin of semiconducting properties of the molybdenum red bronzes A sub 0. 33 MoO sub 3 (A = K, Rb, Cs, Tl)

Journal Article · Tue Jan 24 23:00:00 EST 1989 · Inorganic Chemistry; (USA)

DOI:https://doi.org/10.1021/ic00301a022· OSTI ID:5116118

Whangbo, M H; Evain, M; Canadell, E; Ganne, M ^[1]

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1. North Carolina State Univ., Raleigh (USA)

Tight-binding band structure calculations were performed on the molybdenum red bronzes Cs{sub 0.33}MoO{sub 3} and Tl{sub 0.33}MoO{sub 3} to examine whether they are regular semiconductors or Mott insulators. Our calculations show that these red bronzes have a band gap and that their valence and conduction bands are as wide as those calculated for the blue bronze K{sub 0.3}MoO{sub 3}, which is a metal at room temperature. Thus, the red bronzes A{sub 0.33}MoO{sub 3} (A = K, Rb, Cs, Tl) are not Mott insulators but regular semiconductors. Our analysis of the t{sub 2g}-block band orbitals reveals that the band gap of the red bronzes occurs as a direct consequence of the O-Mo{center dot}{center dot}{center dot}O alternations in their MoO{sub 6} octahedra. 3 figs., 11 refs.

• DOE Contract Number: FG05-86ER45259
• OSTI ID: 5116118
• Journal Information: Inorganic Chemistry; (USA), Journal Name: Inorganic Chemistry; (USA) Vol. 28:2; ISSN 0020-1669; ISSN INOCA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
ALKALI METAL COMPOUNDS
CESIUM COMPOUNDS
DATA
EXPERIMENTAL DATA
INFORMATION
MATERIALS
MOLECULAR STRUCTURE
MOLYBDENUM COMPOUNDS
NUMERICAL DATA
OXYGEN COMPOUNDS
POTASSIUM COMPOUNDS
REFRACTORY METAL COMPOUNDS
RUBIDIUM COMPOUNDS
SEMICONDUCTOR MATERIALS
THALLIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS