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首页> 外文期刊>Japanese journal of applied physics >Theoretical and experimental studies on wide-band-gap p-type conductive BaCuSeF and related compounds
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Theoretical and experimental studies on wide-band-gap p-type conductive BaCuSeF and related compounds

机译：宽带隙p型导电BaCuSeF及其相关化合物的理论和实验研究

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BaCuSeF and related compounds, MCuQF (M = Ba, Sr; Q = Se, S), are known to show p-type conduction. The formation energies of the Cu vacancy Delta H[V-Cu] in a MCuQF system were computed by first-principles calculation with a generalized gradient approximation (GGA) of the Perdew-Burke-Ernzerhof (PBE) functional as an electron exchange and correlation functional. The density of states (DOS) of BaCuSeF was calculated with the hybrid functional of Heyd-Scuseria-Ernzerhof (HSE) 06. Delta H[V-Cu] was found to be very small under both the Cu- and Q-rich conditions, which probably contributes to p-type conduction. The electronic structure of BaCuSeF was studied by X-ray photoelectron spectroscopy (XPS) with UV photoelectron yield spectroscopy (UVPYS) and photoemission yield spectroscopy (PYS). The determined depth of the top of the valence band relative to the vacuum level was about 4.9 eV. This value is desirable for applications in compound semiconductor thin-film tandem solar cells since the absorbers of polycrystalline thin-film solar cells, such as CdTe and Cu(In,Ga)Se-2, are p-type semiconductors. The DOS of BaCuSeF calculated with the HSE06 functional was almost consistent with the XPS spectrum. (C) 2015 The Japan Society of Applied Physics
机译：已知BaCuSeF和相关化合物MCuQF（M = Ba，Sr; Q = Se，S）显示p型导电。通过第一性原理计算并使用具有电子交换和相关作用的Perdew-Burke-Ernzerhof（PBE）的广义梯度近似（GGA），计算MCuQF系统中Cu空位Delta H [V-Cu]的形成能。功能。利用Heyd-Scuseria-Ernzerhof（HSE）06的混合函数计算了BaCuSeF的状态密度（DOS）。发现在富含Cu和Q的条件下，Delta H [V-Cu]很小，这可能有助于p型传导。 BaCuSeF的电子结构通过X射线光电子能谱（XPS），紫外光电子屈服能谱（UVPYS）和光发射能谱（PYS）进行了研究。价带顶部相对于真空水平的确定深度为约4.9eV。该值对于在化合物半导体薄膜串联太阳能电池中的应用是理想的，因为诸如CdTe和Cu（In，Ga）Se-2的多晶薄膜太阳能电池的吸收剂是p型半导体。用HSE06函数计算的BaCuSeF的DOS与XPS光谱几乎一致。 （C）2015年日本应用物理学会

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