自缺陷CaTiO $_3$性能和效率的改进：迈向可持续和经济的新一代太阳能电池
Improvement in the Performance and Efficiency on Self-Deficient CaTiO$_3$: Towards Sustainable and Affordable New-Generation Solar Cells
摘要：
纯的和自缺陷的钛酸钙的薄膜，即，采用浸涂法在ITO衬底上制备了CaTiO $_3$、Ca $_{1-α}$ TiO $_3$、CaTi $_{1-β}$ O $_3$和CaTiO $_{3-γ}$。X射线衍射和扫描电子显微镜（SEM）分析证实了所有沉积的薄膜的结构和形貌。已经进行了光电流测量，并且观察到在UV光入射到所制备的器件上期间（即，在“ON”状态下），在O不足的CaTiO $_3$的情况下观察到零电压下光电流（IUV）的显著增加，而在Ti和Ca不足的薄膜的情况下观察到较小的光电流值。所有自缺陷的CaTiO 3的沉积薄膜的响应度和探测率被发现是最大的在紫外区域，而他们也表现出较小的贡献，在可见光范围内可能是由于存在的自缺陷。自缺陷样品在低电压下表现出比纯样品更低的电阻（更高的复合率），但是在更高电压下，其几乎相同。此外，理论计算已经进行了使用第一性原理密度泛函理论，以验证自缺陷的CaTiO $_3$的实验结果。入射光子电流效率（IPCE）和电流密度也已被测量为所有缺陷的CaTiO $_3$样品。对于Ti和O不足的样品，在UV范围（280- 400 nm）内，已发现最大IPCE在25%-28%的范围内。我们认为，第一性原理DFT计算结合自缺陷的CaTiO $_3$薄膜的实验测量提供了一种可靠的方法来提高钙钛矿型太阳能器件的性能。
英文摘要：
Thin films of pure and self-deficient calcium titanites i.e., CaTiO$_3$, Ca$_{1-α}$TiO$_3$, CaTi$_{1-β}$O$_3$ and CaTiO$_{3-γ}$ have been deposited on ITO substrate using dip coating method. X-ray diffraction and Scanning electron Microscopy (SEM) analysis confirm the structural and morphology of all deposited thin films. Photocurrent measurement has been done, and it is observed that during the incidence of UV light on the as-prepared device (i.e., in the "ON" state), a significant increase in photocurrent (IUV) at zero voltage was observed in case of O deficient CaTiO$_3$, while in case of Ti and Ca deficient thin films smaller values of photocurrents were seen. Responsivity and detectivity of deposited thin films of all self-deficient CaTiO3 were found to be maximum in the UV region while they also showed smaller contributions in the visible range possibly due to the presence of self-deficiency. The self-deficient sample exhibits lower resistance (higher recombination rate) than the pure sample at low voltage, but at higher voltage, it is almost identical. Furthermore, theoretical calculations have been performed using the first-principles density-functional theory to validate the experimental findings on self-deficient CaTiO$_3$. Incident-photon-to-current efficiency (IPCE) and current density have also been measured for all deficient CaTiO$_3$ samples. Maximum IPCE have been found in the range 25%-28% for Ti and O deficient samples in the UV range (280- 400 nm). We argue that first-principles DFT calculations combined with the experimental measurements on self-deficient CaTiO$_3$ thin films offer a reliable way to enhance the performance of perovskite-based solar devices.
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