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Quaternary Chalcogenide Semiconductors with 2D Structures: Rb2ZnBi2Se5 and Cs6Cd2Bi8Te17

Journal Article · · Inorganic Chemistry
 [1];  [2];  [3];  [2];  [2];  [2];  [2]
  1. Univ. of Science and Technology, Beijing (China); Northwestern Univ., Evanston, IL (United States); Northwestern University
  2. Northwestern Univ., Evanston, IL (United States)
  3. Jackson State Univ., Jackson, MS (United States)
+ Show Author Affiliations
In this work, two new layered compounds Rb2ZnBi2Se5 and Cs6Cd2Bi8Te17 are described. Rb2ZnBi2Se5 crystallizes in the orthorhombic space group Pnma, with lattice parameters of a = 15.6509(17) Å, b = 4.218(8) Å, and c = 18.653(3) Å. Cs6Cd2Bi8Te17 crystallizes in the monoclinic C2/m space group, with a = 28.646(6) Å, b = 4.4634(9) Å, c = 21.164(4) Å, and β = 107.65(3)°. The two structures are different and composed of anionic layers which are formed by inter connecting of BiQ6 octahedra (Q = Se or Te) and MQ4 (M = Zn or Cd) tetrahedra. The space between the layers hosts alkali metal as counter cations. The rubidium atoms of Rb2ZnBi2Se5 structure can be exchanged with other cations (Cd2+, Pb2+ and Zn2+) in aqueous solutions forming new phases. Rb2ZnBi2Se5 is an n-type semiconductor and exhibits an indirect band gap energy of 1.0 eV. Rb2ZnBi2Se5 is a congruently melting compound (mp ~644 °C). The thermal conductivity of this semiconductor is very low with 0.38 W· m-1·K-1 at 873 K. Density functional theory (DFT) calculations suggest that the low lattice thermal conductivity of Rb2ZnBi2Se5 is attributed to heavy Bi atom induced slow phonon velocities and large Gruneisen parameters especially in the a and c directions. The thermoelectric properties of Rb2ZnBi2Se5 were characterized with the highest ZT value of ~0.25 at 839 K.
Research Organization:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Organization:
National Natural Science Foundation of China (NSFC); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0014520
OSTI ID:
1775444
Alternate ID(s):
OSTI ID: 1539110
Journal Information:
Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 15 Vol. 57; ISSN 0020-1669
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (2)

Soft phonon modes from off-center Ge atoms lead to ultralow thermal conductivity and superior thermoelectric performance in n-type PbSe–GeSe journal January 2018
Discordant nature of Cd in PbSe: off-centering and core–shell nanoscale CdSe precipitates lead to high thermoelectric performance journal January 2020

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemical structure
Crystal structure
Lattices
Layers
Thermal conductivity