Optical properties of TiS₃ as a novel thin film for single-junction and tandem solar cells

Sub-micrometer thin films are promising platforms for emerging flexible photovoltaic devices. Although the current market already produces efficient solar cells, the average wafer thickness of these devices remains far from the sub-micrometer scale, making them susceptible to cracking under bending stress and thus precluding their use in flexible device applications. Due to its earth abundance, non-toxicity, and low elastic modulus, titanium trisulfide (TiS₃) has emerged as a promising alternative for flexible device applications. Here, using excited-state density functional calculations combined with the transfer matrix approach, we perform an optical analysis and assess the efficiency of a prototype photovoltaic device based on sub-micrometer TiS₃ thin films. Using optical constants obtained from our first-principles calculations, we evaluate the photovoltaic response of a single-junction device in the radiative limit, finding that a 140 nm-thick active layer achieves a maximum power conversion efficiency of approximately 22%. Additionally, we investigate tandem solar cells that incorporate TiS₃ into perovskite thin films, and find that the lower and upper power conversion efficiencies range from approximately 18% to 33%. Overall, our results suggest great potential for using TiS₃ thin films as an active layer in the design of highly efficient flexible solar cells.