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Title: Zero thermal expansion and semiconducting properties in PbTiO 3 –Bi(Co, Ti)O 3 ferroelectric solid solutions

Zero thermal expansion (ZTE) behavior is rare but important for both fundamental studies and practical applications of functional materials. Up to now, most available ZTE materials are either electrical insulating oxides or conductive metallic compounds. Very few ZTE materials exhibit the semiconductor feature. Here we report a ZTE in semiconducting ferroelectric of 0.6PbTiO 3-0.4Bi(Co 0.55Ti 0.45)O 3-δ. Its unit cell volume exhibits a negligible change over a broad temperature range from room temperature to 500 °C. The ZTE is supposed to be correlated with the spontaneous volume ferroelectronstriction. Intriguingly, the present ZTE material also exhibits the semiconducting characteristic accompanied by negative temperature coefficient of resistance. The mechanism of electric conduction is attributed to the electronic hopping from one ionic (Ti 3+) to another (Ti 4+). The semiconductor nature has also been confirmed by the noticeable visible-light absorption with the relative lower band-gap (E g) value of 1.5 eV, while ferroelectric property can be well maintained with large polarization. The first-principles calculations reveal that the drastically narrowed E g is related to the Co-Ti substitution. Finally, the present multifunctional material containing ZTE, semiconducting and ferroelectric properties is suggested to enable new applications such as the substrate for solar conversion devices.
Authors:
 [1] ; ORCiD logo [1] ;  [2] ;  [2] ;  [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [3] ;  [4] ; ORCiD logo [1]
  1. Univ. of Science and Technology Beijing, Beijing (China)
  2. Chinese Academy of Sciences, Beijing (China)
  3. Argonne National Lab. (ANL), Argonne, IL (United States)
  4. Guilin Univ. of Technology, Guilin (People's Republic of China)
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 56; Journal Issue: 5; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
National Natural Science Foundation of China (NNSFC); Fundamental Research Funds for the Central Universities; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Scientific User Facilities Division
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1372086