研究人员现在专注于无毒的无机卤化物基立方金属钙钛矿,因为他们努力将钙钛矿衍生的光电产品和太阳能电池商业化。本研究探索了新型无铅化合物的性质,特别是GaGeX3(其中X=Cl,Br,andI),通过执行第一性原理密度泛函理论(DFT)来分析它们的光学,电子,机械,和压力下的结构特征。通过应用Born稳定性标准并计算形成能,可以仔细评估所有化合物的可靠性。通过弹性调查发现,这些材料表现出各向异性行为,灵活性,和优异的弹性稳定性。电子带结构,在0GPa下使用HSE06和GGA-PBE函数计算,揭示迷人的行为。然而,使用GGA-PBE计算非零压力的能带结构。这里,当卤化物Cl被Br或I改变时,导带移动到较低的能量。静水压力的应用可以导致所有化合物的带隙特性可调,例如GaGeCl3从0.779eV到0eV,GaGeBr3从0.462eV到0eV,GaGeI3从0.330eV到0eV,导致从半导体到金属。理解带隙变化的起源可以通过检查部分和总的态密度(PDOS&TDOS)来阐明。当受到压力时,所有研究的化合物都显示出吸收系数的有效增加,并且在可见光和UV区域都显示出异常的光学电导率。然而,GaGeCl3是更有效的UV吸收剂,因为其在UV区域中更强烈地吸收光。此外,GaGeI3由于其令人印象深刻的可见吸收和光学电导率而在所检查的化合物中脱颖而出,在不同的压力条件下保持一致。此外,当受到压力时,GaGeI3表现出较高的反射率,使得它们适用于UV屏蔽应用。最后,这些不含铅的金属立方卤化物钙钛矿为推进光电技术提供了有希望的机会。凭借其可调谐特性和良好的光学特性,这些材料因其在太阳能电池中的潜力而备受追捧,多节太阳能电池,和不同的光电功能。
Researchers are now focusing on inorganic halide-based cubic metal perovskites that are not toxic as they strive to commercialize optoelectronic products and solar cells derived from perovskites. This study explores the properties of new lead-free compounds, specifically GaGeX3 (where X = Cl, Br, and I), by executing first-principles Density Functional Theory (DFT) to analyze their optical, electronic, mechanical, and structural characteristics under pressure. Assessing the reliability of all compounds is done meticulously by applying the criteria of Born stability and calculating the formation energy. As discovered through elastic investigations, these materials showed anisotropic behavior, flexibility, and excellent elastic stability. The electronic band structures, calculated using both HSE06 and GGA-PBE functionals at 0 GPa, reveal fascinating behavior. However, computed band structures with non-zero pressures using GGA-PBE. Here, the conduction band moved to the lower energy when the halide Cl was changed with Br or I. In addition, the application of hydrostatic pressure can lead to tunable band gap properties in all compounds such as from 0.779 eV to 0 eV for GaGeCl3, from 0.462 eV to 0 eV for GaGeBr3 and from 0.330 eV to 0 eV for GaGeI3, resulting transformation from semiconductor to metallic. Understanding the origins of bandgap changes can be illuminated by examining the partial and total density of states (PDOS & TDOS). When subjected to pressure, all the studied compounds showed an impactful increase in absorption coefficients and displayed exceptional optical conductivity in both the visible and UV zones. Yet, GaGeCl3 is a more effective UV absorber because it absorbs light more strongly in the UV area. Moreover, GaGeI3 stands out among the compounds examined due to its impressive visible absorption and optical conductivity, which remain consistent under varying pressure conditions. Besides, GaGeI3 exhibits higher reflectivity when subjected to pressure making them suitable for UV shielding applications. At last, these metal cubic halide perovskites without lead present promising opportunities for advancing optoelectronic technologies. With their tunable properties and favorable optical characteristics, these materials are highly sought after for their potential in solar cells, multi-junctional solar cells, and different optoelectronic functions.