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Full-Text Articles in Physical Sciences and Mathematics
Structural, Dynamic, Elastic And Electronic Properties Of Anin (A = Li, Na, Mg, Ca): First-Principles Calculations, Xia-Min Huang, Li-Hong Zhang, Shun-Qing Wu, Yong Yang, Zi-Zhong Zhu
Structural, Dynamic, Elastic And Electronic Properties Of Anin (A = Li, Na, Mg, Ca): First-Principles Calculations, Xia-Min Huang, Li-Hong Zhang, Shun-Qing Wu, Yong Yang, Zi-Zhong Zhu
Journal of Electrochemistry
Ternary transition metal nitrides ANiN (A = Li, Na, Mg, Ca) are potential electrode materials for rechargeable batteries. The physical properties, such as the thermodynamic stability, the electronic band gap as well as the elastic stability, are important for their battery applications. Here, comparative studies are performed for the structural, dynamic, elastic and electronic properties of ANiN by the first-principles method. The calculations on the cohesive energy versus unit-cell volume and phonon spectra are employed to determine the most stable structures of ANiN. The calculated elastic constants of the most stable structures indicate that the Born-Huang criterion for the elastic …
Molecular Design Of Three-Dimensional Metal-Free A(Nh4)X3 Perovskites For Photovoltaic Applications, Jie Bie, Dai-Bei Yang, Ming-Gang Ju, Qiang Pan, Yu-Meng You, Wei Fa, Xiao Cheng Zeng, Shuang Chen
Molecular Design Of Three-Dimensional Metal-Free A(Nh4)X3 Perovskites For Photovoltaic Applications, Jie Bie, Dai-Bei Yang, Ming-Gang Ju, Qiang Pan, Yu-Meng You, Wei Fa, Xiao Cheng Zeng, Shuang Chen
Xiao Cheng Zeng Publications
The intense research activities on the hybrid organic−inorganic perovskites (HOIPs) have led to the greatly improved light absorbers for solar cells with high power conversion efficiency (PCE). However, it is still challenging to find an alternative lead-free perovskite to replace the organohalide lead perovskites to achieve high PCE. This is because both previous experimental and theoretical investigations have shown that the Pb2+ cations play a dominating role in contributing the desirable frontier electronic bands of the HOIPs for light absorbing. Recent advances in the chemical synthesis of three-dimensional (3D) metal-free perovskites, by replacing Pb2+ with NH4+ …