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Title: 1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications

Authors:
 [1];  [1];  [2];  [1];  [3];  [1];  [1];  [4];  [1];  [5]
  1. Department of Optical Science and Engineering and Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education), Fudan University, Shanghai China
  2. Department of Optical Science and Engineering and Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education), Fudan University, Shanghai China, Nanjing University, National Laboratory of Solid State Microstructure, Nanjing China, Department of Physics and Astronomy and Ames Laboratory, Iowa State University, Ames IA USA
  3. Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo China
  4. Nanjing University, National Laboratory of Solid State Microstructure, Nanjing China
  5. Department of Physics and Astronomy and Ames Laboratory, Iowa State University, Ames IA USA, Institute of Electronic Structure and Laser (IESL), FORTH, Heraklion Crete Greece
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1416250
Grant/Contract Number:
AC02-07CH11358
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Advanced Theory and Simulations
Additional Journal Information:
Journal Volume: 1; Journal Issue: 1; Related Information: CHORUS Timestamp: 2018-01-18 12:51:25; Journal ID: ISSN 2513-0390
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
Country unknown/Code not available
Language:
English

Citation Formats

Peng, Bo, Xu, Ke, Zhang, Hao, Ning, Zeyu, Shao, Hezhu, Ni, Gang, Li, Jing, Zhu, Yongyuan, Zhu, Heyuan, and Soukoulis, Costas M. 1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications. Country unknown/Code not available: N. p., 2018. Web. doi:10.1002/adts.201700005.
Peng, Bo, Xu, Ke, Zhang, Hao, Ning, Zeyu, Shao, Hezhu, Ni, Gang, Li, Jing, Zhu, Yongyuan, Zhu, Heyuan, & Soukoulis, Costas M. 1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications. Country unknown/Code not available. doi:10.1002/adts.201700005.
Peng, Bo, Xu, Ke, Zhang, Hao, Ning, Zeyu, Shao, Hezhu, Ni, Gang, Li, Jing, Zhu, Yongyuan, Zhu, Heyuan, and Soukoulis, Costas M. 2018. "1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications". Country unknown/Code not available. doi:10.1002/adts.201700005.
@article{osti_1416250,
title = {1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications},
author = {Peng, Bo and Xu, Ke and Zhang, Hao and Ning, Zeyu and Shao, Hezhu and Ni, Gang and Li, Jing and Zhu, Yongyuan and Zhu, Heyuan and Soukoulis, Costas M.},
abstractNote = {},
doi = {10.1002/adts.201700005},
journal = {Advanced Theory and Simulations},
number = 1,
volume = 1,
place = {Country unknown/Code not available},
year = 2018,
month = 1
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on January 5, 2019
Publisher's Accepted Manuscript

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  • The ternary V-VI-VII chalcohalides consist of one cation and two anions. Trivalent antimony—with a distinctive 5s{sup 2} electronic configuration—can be combined with a chalcogen (e.g., S or Se) and halide (e.g., Br or I) to produce photoactive ferroelectric semiconductors with similarities to the Pb halide perovskites. We report—from relativistic quasi-particle self-consistent GW theory—that these materials have a multi-valley electronic structure with several electron and hole basins close to the band extrema. We predict ionisation potentials of 5.3–5.8 eV from first-principles for the three materials, and assess electrical contacts that will be suitable for achieving photovoltaic action from these unconventional compounds.
  • A preliminary energy band structure of SbSI obtained by empirical pseudopotential method is discussed with references to existing optical data and other calculations. Brief discussions on band structure results for niobium, of calculations on the angular-dependent photoemission from GaAs and charge distributions in transition metal compounds, TiC, TiN, ZrC, and ZrN are included.
  • Highlights: • Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) are chalcopyrite and semiconductors. • Their direct band gap is suitable for PV, optolectronic and thermoelectric applications. • Combination of DFT and Boltzmann transport theory is employed. • The present arsenides are found to be covalent materials. - Abstract: Chalcopyrite semiconductors have attracted much attention due to their potential implications in photovoltaic and thermoelectric applications. First principle calculations were performed to investigate the electronic, optical and thermoelectric properties of the Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) using the full potential linear augmented plane wave method andmore » the Engle–Vosko GGA (EV–GGA) approximation. The present compounds are found semiconductors with direct band gap and covalent bonding character. The optical transitions are investigated via the dielectric function (real and imaginary parts) along with other related optical constants including refractive index, reflectivity and energy-loss spectrum. Combining results from DFT and Boltzmann transport theory, we reported the thermoelectric properties such as the Seebeck’s coefficient, electrical and thermal conductivity, figure of merit and power factor as function of temperatures. The present chalcopyrite Zintl quaternary arsenides deserve to be explored for their potential applications as thermoelectric materials and for photovoltaic devices.« less
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