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首页> 外文期刊>RSC Advances >Structural, electronic, vibration and elastic properties of the layered AgInP2S6 semiconducting crystal - DFT approach
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Structural, electronic, vibration and elastic properties of the layered AgInP2S6 semiconducting crystal - DFT approach

机译：层状aginp2S6半导体晶体 - DFT方法的结构，电子，振动和弹性性能

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摘要

Detailed first principles calculations of the structural, electronic and vibrational properties of the AgInP2S6 crystal are reported. The energy band spectra of the mentioned material using DFT/GGA-D methodology with the PBE functional was calculated for the first time. Stability of the AgInP2S6 crystals in contrast to Cu-containing representatives of M1M2P(2)X(6) materials family (M1, M2 - metal, X - chalcogen) has been explained in the framework of the second-order Jahn-Teller effect. The high covalence of the Ag-[P2S6] bonds and strong hybridization of the 4d- and 5s-orbitals of the Ag atoms are responsible for the stability of the considered crystal. The calculated vibrational properties were compared with the available experimental data derived from Raman scattering spectroscopy and their good agreement was demonstrated. The electronic and vibration properties within the framework of a group theory approach were studied. Also elastic properties of the AgInP2S6 crystal were modeled and analyzed for the first time.
机译：报道了aginP2S6晶体的结构，电子和振动性能的详细第一原理计算。使用DFT / GGA-D方法与PBE功能的能量带光谱进行首次计算。已经在二阶JAHN沥干效应的框架中解释了与含Cu的M1M2P（2）×（6）材料（M1，M2 - 金属，X-Chalogen）的Cu的含Cu的含Cu的含量的稳定性。 Ag-[P2S6]键的高副价和强杂交的Ag-和5S-轨道的Ag andoms的稳定性负责所考虑的晶体的稳定性。将计算出的振动性能与来自拉曼散射光谱的可用实验数据进行了比较，并证明了它们的良好一致性。研究了组理论方法框架内的电子和振动特性。也是AGINP2S6晶体的弹性性质首次进行建模和分析。

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  • 来源
    《RSC Advances》 |2018年第13期|共13页
  • 作者

    Babuka T.; Glukhov K.; Vysochanskii Y.; Makowska-Janusik M.;

  • 作者单位

    Jan Dlugosz Univ Czestochowa Fac Math &

    Nat Sci Inst Phys Al Armii Krajowej 13-15 PL-42200 Czestochowa Poland;

    Uzhgorod Natl Univ Inst Solid State Phys &

    Chem 54 Voloshyn St UA-88000 Uzhgorod Ukraine;

    Uzhgorod Natl Univ Inst Solid State Phys &

    Chem 54 Voloshyn St UA-88000 Uzhgorod Ukraine;

    Jan Dlugosz Univ Czestochowa Fac Math &

    Nat Sci Inst Phys Al Armii Krajowej 13-15 PL-42200 Czestochowa Poland;

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