Investigation of the Optoelectronic and Photovoltaic Properties of YxIN1-xP Alloys using First Principles Calculations

K. Talbi, Youcef Cherchab, A. Mir, B. Bouhadef
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Abstract

Abstract Structural stability, electronic, optical, and photovoltaic properties of pure and doped InP were evaluated by using first principles calculations via the density functional theory (DFT). The exchange-correlation potential is treated with generalized gradient approximation (GGA-PBE). Additionally, the Tran Blaha modified Becke-Johnson exchange potential (TB-mBJ) is employed, because it gives very accurate results of the band gap in solids. Our results reveal that all compounds are energetically and mechanically stable. It is found that for Y concentrations less than 30%, the favored structure is a Zinc blende-like one, while for Y concentrations greater than 30%, the favored structure is a NaCl-like structure. The substitution of In by Y is found to be able to enlarge the direct bandgap of about 34% (from 1.43 eV to 2.17 eV) and confirms the semiconductor behavior for zinc blende stable structures. The absorption coefficient is reasonably exceeding 105 cm−1 for YxIn1-xP alloys in the case (x=0 and x=25%). The reflectivity shows less than 30% around the energy value of 2 eV and an efficiency of solar cell of 18% can be achieved for Y0.25In0.75P. Also, a thickness of L = 1μm is enough to confirm the experimental data. Regarding to the matching of lattice parameters (a mismatch < 4%) of InP and Y0.25In0.75P and the band gap energy difference made Y0.25In0.75P suitable for optoelectronic and photovoltaic devices in particularity as Tandem solar cells (Y0.25In0.75P/InP) and quantum well (Y0.25In0.75P/InP/Y0.25In0.75P) applications. In the absence of experimental works, our results can be useful for further studies.
用第一性原理计算研究YxIN1-xP合金的光电和光伏性能
利用密度泛函理论(DFT)的第一性原理计算方法,对纯InP和掺杂InP的结构稳定性、电子、光学和光伏性能进行了评价。用广义梯度近似(GGA-PBE)处理交换相关势。此外,还采用了Tran Blaha改进的Becke-Johnson交换电位(TB-mBJ),因为它可以非常准确地测量固体中的带隙。我们的结果表明,所有的化合物都是能量和机械稳定的。结果发现,当Y浓度小于30%时,有利于锌类混和物结构,而当Y浓度大于30%时,有利于钠类结构。发现用Y取代In可以使直接带隙扩大约34%(从1.43 eV增加到2.17 eV),并证实了闪锌矿稳定结构的半导体行为。在x=0和x=25%的情况下,YxIn1-xP合金的吸收系数大于105 cm−1。在2ev附近,反射率小于30%,Y0.25In0.75P的太阳能电池效率为18%。L = 1μm的厚度也足以证实实验数据。关于InP和Y0.25In0.75P晶格参数的匹配(不匹配< 4%)以及带隙能量差使得Y0.25In0.75P适合光电和光伏器件,特别是串联太阳能电池(Y0.25In0.75P/InP)和量子阱(Y0.25In0.75P/InP/Y0.25In0.75P)应用。在没有实验工作的情况下,我们的结果对进一步的研究是有用的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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