Chalcogenide perovskites—challenges,status,and future prospects

Perovskites dominate the photovoltaic research community over the last two decades due to its very high absorption coefficient,electron and hole mobility.However,most of the reported solar cells constitute organic perovskites which offer very high efficiency but are highly unstable.Chalcogenide perovskites like BaZrS_(3),CaZrS_(3),etc.promise to be a perfect alternate owing to its high stability and mobilities.But,till now no stable photovoltaic device has been successfully fabricated using these materials and the existing challenges present in the synthesis of such perovskites are discussed.Also,the basic thermodynamic aspects that are essential for formation of BaZrS_(3)are discussed.An extensive review on the precedent literatures and the future direction in the BaZrS_(3)photovoltaic device research is clearly given.

Defect tolerance in chalcogenide perovskite photovoltaic material BaZrS_(3)

Chalcogenide perovskites(CPs) exhibiting lower band gaps than oxide perovskites and higher stability than halide perovskites are promising materials for photovoltaic and optoelectronic applications. For such applications, the absence of deep defect levels serving as recombination centers(dubbed defect tolerance) is a highly desirable property. Here,using density functional theory(DFT) calculations, we study the intrinsic defects in BaZrS_(3), a representative CP material.We compare Hubbard-U and hybrid functional methods, both of which have been widely used in addressing the band gap problem of semi-local functionals in DFT. We find that tuning the U value to obtain experimental bulk band gap and then using the obtained U value for defect calculations may result in over-localization of defect states. In the hybrid functional calculation, the band gap of BaZrS_(3)can be accurately obtained. We observe the formation of small S-atom clusters in both methods, which tend to self-passivate the defects from forming mid-gap levels. Even though in the hybrid functional calculations several relatively deep defects are observed, all of them exhibit too high formation energy to play a significant role if the materials are prepared under thermal equilibrium.BaZrS_(3)is thus expected to exhibit sufficient defect tolerance promising for photovoltaic and optoelectronic applications.

Parametric study on controllable growth of SrZrS_(3)thin films with good conductivity for photodetectors

SrZrS_(3)is a promising chalcogenide perovskite with unique advantages including high abundance of consisting elements,high chemical stability,strong light absorption above its direct band gap,excellent carrier transport ability.While unfortunately,due to the lack of breakthroughs in its thin film synthesis technique,its optoelectronic properties are not fully investigated,not to mention the device applications.In this work,large-area and uniform SrZrS_(3)thin film(5 cm×5 cm)was prepared by facile sputtering method,followed by a post-annealing treatment at a high temperature of 1000℃for 2–12 h under CS_(2)atmosphere.All SrZrS_(3)samples prepared adopt distorted orthorhombic structure with pnma space group and have high crystallinity.In addition,the band gap of SrZrS_(3)thin film is measured to be 2.29 eV,higher than that of the powder form(2.06 eV).Importantly,the light absorption coefficient of SrZrS_(3)thin film reaches over 105 cm^(−1),the carrier mobility is as high as 106 cm^(2)/(V∙s).The above advantages allow us to use the SrZrS_(3)thin film as photoactive layer for photodetector applications.Finally,a symmetrically structured photoconductive detector was fabricated,performing a high responsivity of 8 A/W(405 nm light excitation).These inspiring results promise the glorious application potential of SrZrS_(3)thin film in photodetectors,solar cells,other optoelectronic devices.