First-Principles Investigation of Novel Alkali-Based Lead-Free Halide Perovskites for Advanced Optoelectronic Applications

被引:1
作者
Gul, Banat [1 ]
Khan, Muhammad Salman [2 ]
Aasim, Muhammad [2 ]
Ifseisi, Ahmad A. [3 ]
Khan, Gulzar [2 ]
Ahmad, Hijaz [4 ]
机构
[1] Natl Univ Sci & Technol NUST, Islamabad 44000, Pakistan
[2] Abdul Wali Khan Univ, Dept Phys, Mardan 23200, Pakistan
[3] King Saud Univ, Coll Sci, Dept Chem, Riyadh 11451, Saudi Arabia
[4] Int Telemat Univ Uninettuno, Sect Math, I-00186 Rome, Italy
关键词
SOLAR-CELLS; CRYSTAL-STRUCTURE; SEMICONDUCTOR;
D O I
10.1021/acsomega.3c03756
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Lead-free halide perovskites are considered promising candidates as visible light absorbers with outstanding optoelectronic properties. In this work, novel kinds of lead-free halide perovskites were studied for their electronic, optical, and thermoelectric properties by employing the most precise and enhanced modified Trans-Blaha Beck-Johnson potential. The estimated band spectra of the studied materials were comparable. The materials are confirmed to have an indirect band gap semiconducting nature due to the existence of energy band gaps. Among the studied materials, CsSnI3 has a smaller band gap, confirming the excitation to be more energy efficient. Examining the predicted density of states and true electronic orbital contributions, we observed a progressive fluctuation along the energy axis was observed. Furthermore, the linear optical properties are calculated and studied in terms of possible optoelectronic applications. The absorption in KSnI3 was greater compared to the other two materials. The studied materials could be used for antireflecting coatings against UV radiation, owing to the prominent peaks in their reflectivity spectra. The Seebeck coefficient and electrical properties, as well as the positive value of R H all pointed to a p-type nature in these materials. From the anticipated thermoelectric properties, the materials also appear to be suitable for application in thermoelectric devices.
引用
收藏
页码:32784 / 32793
页数:10
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