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Title: Revisit of pressure-induced phase transition in PbSe: Crystal structure, and thermoelastic and electrical properties

Lead selenide, PbSe, an important lead chalcogenide semiconductor, has been investigated using in–situ high–pressure/high–temperature synchrotron x–ray diffraction and electrical resistivity measurements. For the first time, high–quality x-ray diffraction data were collected for the intermediate orthorhombic PbSe. Combined with ab initio calculations, we find a Cmcm, InI–type symmetry for the intermediate phase, which is structurally more favorable than the anti–GeS–type Pnma. At room temperature, the onset of the cubic–orthorhombic transition was observed at ~3.5 GPa with a ~3.4% volume reduction. At an elevated temperature of 1000 K, the reversed orthorhombic–to–cubic transition was observed at 6.12 GPa, indicating a positive Clapeyron slope for the phase boundary. Interestingly, phase–transition induced elastic softening in PbSe was also observed, which can be mainly attributed to the loosely bonded trigonal prisms along the b–axis in the Cmcm structure. Compared with the cubic phase, orthorhombic PbSe exhibits a large negative pressure dependence of electrical resistivity. Additionally, thermoelastic properties of orthorhombic PbSe have been derived from isothermal compression data, such as temperature derivative of bulk modulus and thermally induced pressure.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [4] ;  [6] ;  [5] ;  [7] ;  [3] ;  [8]
  1. Univ. of Nevada, Las Vegas, NV (United States); Sichuan Univ., Chengdu (China); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Univ. of Nevada, Las Vegas, NV (United States); Shanghai Jiao Tong Univ., Shanghai (China)
  3. Sichuan Univ., Chengdu (China)
  4. Univ. of Nevada, Las Vegas, NV (United States)
  5. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  6. Chinese Academy of Sciences (CAS), Shanxi (China)
  7. Stony Brook Univ., Stony Brook, NY (United States)
  8. Univ. of Nevada, Las Vegas, NV (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Grant/Contract Number:
NA0001982
Type:
Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 54; Journal Issue: 10; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Research Org:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; lead selenide; high pressure and high temperature; phase transition; semiconductor
OSTI Identifier:
1332535

Wang, Shanmin, Zang, Chengpeng, Wang, Yongkun, Wang, Liping, Zhang, Jianzhong, Childs, Christian, Ge, Hui, Xu, Hongwu, Chen, Haiyan, He, Duanwei, and Zhao, Yusheng. Revisit of pressure-induced phase transition in PbSe: Crystal structure, and thermoelastic and electrical properties. United States: N. p., Web. doi:10.1021/acs.inorgchem.5b00591.
Wang, Shanmin, Zang, Chengpeng, Wang, Yongkun, Wang, Liping, Zhang, Jianzhong, Childs, Christian, Ge, Hui, Xu, Hongwu, Chen, Haiyan, He, Duanwei, & Zhao, Yusheng. Revisit of pressure-induced phase transition in PbSe: Crystal structure, and thermoelastic and electrical properties. United States. doi:10.1021/acs.inorgchem.5b00591.
Wang, Shanmin, Zang, Chengpeng, Wang, Yongkun, Wang, Liping, Zhang, Jianzhong, Childs, Christian, Ge, Hui, Xu, Hongwu, Chen, Haiyan, He, Duanwei, and Zhao, Yusheng. 2015. "Revisit of pressure-induced phase transition in PbSe: Crystal structure, and thermoelastic and electrical properties". United States. doi:10.1021/acs.inorgchem.5b00591. https://www.osti.gov/servlets/purl/1332535.
@article{osti_1332535,
title = {Revisit of pressure-induced phase transition in PbSe: Crystal structure, and thermoelastic and electrical properties},
author = {Wang, Shanmin and Zang, Chengpeng and Wang, Yongkun and Wang, Liping and Zhang, Jianzhong and Childs, Christian and Ge, Hui and Xu, Hongwu and Chen, Haiyan and He, Duanwei and Zhao, Yusheng},
abstractNote = {Lead selenide, PbSe, an important lead chalcogenide semiconductor, has been investigated using in–situ high–pressure/high–temperature synchrotron x–ray diffraction and electrical resistivity measurements. For the first time, high–quality x-ray diffraction data were collected for the intermediate orthorhombic PbSe. Combined with ab initio calculations, we find a Cmcm, InI–type symmetry for the intermediate phase, which is structurally more favorable than the anti–GeS–type Pnma. At room temperature, the onset of the cubic–orthorhombic transition was observed at ~3.5 GPa with a ~3.4% volume reduction. At an elevated temperature of 1000 K, the reversed orthorhombic–to–cubic transition was observed at 6.12 GPa, indicating a positive Clapeyron slope for the phase boundary. Interestingly, phase–transition induced elastic softening in PbSe was also observed, which can be mainly attributed to the loosely bonded trigonal prisms along the b–axis in the Cmcm structure. Compared with the cubic phase, orthorhombic PbSe exhibits a large negative pressure dependence of electrical resistivity. Additionally, thermoelastic properties of orthorhombic PbSe have been derived from isothermal compression data, such as temperature derivative of bulk modulus and thermally induced pressure.},
doi = {10.1021/acs.inorgchem.5b00591},
journal = {Inorganic Chemistry},
number = 10,
volume = 54,
place = {United States},
year = {2015},
month = {5}
}