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首页> 美国卫生研究院文献>ACS Omega >Synthesis Crystal Structure UV–Vis AdsorptionProperties Photoelectric Behavior and DFT Computational Study ofAll-Inorganic and Lead-Free Copper Halide Salt K2Cu2Cl6
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Synthesis Crystal Structure UV–Vis AdsorptionProperties Photoelectric Behavior and DFT Computational Study ofAll-Inorganic and Lead-Free Copper Halide Salt K2Cu2Cl6

机译：合成晶体结构UV-Vis吸附的性质光电行为和DFT计算研究全无机无铅卤化铜盐K2Cu2Cl6

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摘要

In this study, all-inorganic copper halide salt K2Cu2Cl6 single-crystal and thin films were prepared. The single-crystal diffraction data belonged to the monoclinic K2Cu2Cl6 (space group = P2(1)/C, unit cell parameters of a = 4.0340 Å, b = 13.7987 Å, c = 8.7445 Å, α = 90.000, β = 97.123, and γ = 90.000). As far as we know, this is the first study of the copper halide salt K2Cu2Cl6 for optoelectronic applications. The band gap of K2Cu2Cl6 is calculated to be approximately 1.85 eV. A low-cost photodetector based on the K2Cu2Cl6 thin film was efficient under different monochromatic light from 330 to 390 nm with different chopping frequencies (1.33–30 Hz). Density functional theory (DFT) computational results indicate that the valence bands (VBs) and conduction bands (CBs) are shifted up in energy using the orbital-dependent correction to the DFT energy. Partial density of states reveals that the VBs and narrow CBs are derived from the hybrid orbitals of Cu2+ 3d and Cl– p, respectively.
机译：本研究制备了全无机卤化铜盐K2Cu2Cl6单晶和薄膜。单晶衍射数据属于单斜晶K2Cu2Cl6（空间群= P2（1）/ C，晶胞参数a = 4.0340Å，b = 13.7987Å，c = 8.7445Å，α= 90.000，β= 97.123， γ= 90.000）。据我们所知，这是用于光电子应用的卤化铜盐K2Cu2Cl6的首次研究。计算出的K 2 Cu 2 Cl 6的带隙约为1.85 eV。基于K2Cu2Cl6薄膜的低成本光电探测器在330-390 nm的不同单色光和不同的斩波频率（1.33–30 Hz）下是有效的。密度泛函理论（DFT）的计算结果表明，利用对DFT能量的轨道相关校正，价带（VBs）和导带（CBs）的能量上移。部分状态密度表明，VB和窄CB分别来自Cu 2 + 3d和Cl – p的混合轨道。

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