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author:

Sa, Rongjian (Sa, Rongjian.) [1] | Zha, Wenying (Zha, Wenying.) [2] | Yuan, Rusheng (Yuan, Rusheng.) [3] | Chen, Jianming (Chen, Jianming.) [4]

Indexed by:

EI

Abstract:

Organic-inorganic hybrid perovskites have attracted extensive attention as promising photovoltiac materials for high-efficiency solar cells. In this study, strain effects on the material properties of Ge-based perovskites are fully investigated by the first-principles calculations. The results indicate that the structural, mechanical, electronic and optical properties of CH3NH3GeX3 (X = Cl, Br, I) are sensitive to external modulations. The band gaps of three Ge-based halide perovskites are well predicted by using the HSE06 functional. By increasing the compressive strain, the band gaps of three compounds decrease. A suitable band gap (1.36 eV) of CH3NH3GeI3 can be obtained under a strain of −3%. Moreover, the calculated elastic constants further imply that this compound is stable under this condition. The relationship between the band gap variation and geometry change under the compressive strain is revealed. These results are useful for understanding the effects of strain on the material properties of semiconductors and guiding the experiments to improve photovoltaic performance of Ge-based perovskites. © 2018

Keyword:

Band structure Calculations Elastic constants Energy gap Germanium compounds Iodine compounds Nitrogen compounds Optical properties organic-inorganic materials Perovskite Perovskite solar cells Photovoltaic effects Semiconducting germanium Strain

Community:

  • [ 1 ] [Sa, Rongjian]Institute of Oceanography, Fujian Key Laboratory of Functional Marine Sensing Materials, Minjiang University, Fuzhou; Fujian; 350108, China
  • [ 2 ] [Zha, Wenying]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350108, China
  • [ 3 ] [Yuan, Rusheng]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350108, China
  • [ 4 ] [Chen, Jianming]Institute of Oceanography, Fujian Key Laboratory of Functional Marine Sensing Materials, Minjiang University, Fuzhou; Fujian; 350108, China

Reprint 's Address:

  • [yuan, rusheng]state key laboratory of photocatalysis on energy and environment, college of chemistry, fuzhou university, fuzhou; 350108, china

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Source :

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

ISSN: 1386-1425

Year: 2020

Volume: 229

4 . 0 9 8

JCR@2020

4 . 3 0 0

JCR@2023

ESI HC Threshold:160

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 15

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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