Mechanical anisotropy and electronic properties of X2N2 (XH2 ): first-principles calculations* |
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Authors: | Xiao-Zhen Li |
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Institution: | 1. Department of Information and Technology, Kunming University, Kunming, 650214, China;2. State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu, 610054, China |
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Abstract: | The mechanical anisotropy, structural properties, electronic band structures and thermal properties of C2 N2 (CH2 ), Si2 N2 (SiH2 ) and Ge2 N2 (GeH2 ) are detailed and investigated in this work. The novel silicon nitride phase Si2 N2 (SiH2 ) and germanium nitride phase Ge2 N2 (GeH2 ) in the Cmc 21 structure are proposed in this work. The novel proposed Si2 N2 (SiH2 ) and Ge2 N2 (GeH2 ) are both mechanically and dynamically stable. The electronic band calculation of the HSE06 hybrid functional shows that C2 N2 (CH2 ), Si2 N2 (SiH2 ) and Ge2 N2 (GeH2 ) are all wide band gap semiconductor materials, and C2 N2 (CH2 ) and Si2 N2 (SiH2 ) are direct band gap semiconductor materials, while Ge2 N2 (GeH2 ) is a quasi-direct band gap semiconductor material, the band gap of C2 N2 (CH2 ), Si2 N2 (SiH2 ) and Ge2 N2 (GeH2 ) are 5.634 eV, 3.013 eV, and 2.377 eV, respectively. The three-dimensional and plane distributions of Young’s modulus, shear modulus and Poisson’s ratio of C2 N2 (CH2 ), Si2 N2 (SiH2 ) and Ge2 N2 (GeH2 ) show that these materials have different degrees of mechanical anisotropy. The order of Young’s modulus of Si2 N2 (SiH2 ) and Ge2 N2 (GeH2 ) in different directions is different from that of C2 N2 (CH2 ). When the tensile axis is in a particular direction, the order of the Young’s modulus of Si2 N2 (SiH2 ): E 110] <E 120] <E 111] <E 101] <E 010] =E 100] <E 011] <E 001], and the order of the Young’s modulus of Ge2 N2 (GeH2 ): E 110] <E 111] <E 101] <E 120] <E 100] <E 010] <E 011] <E 001] . |
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Keywords: | X2N2 (XH2 ) mechanical anisotropy wide band gap semiconductor Young’s modulus |
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