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All-inorganic perovskites have been recognized as promising photovoltaic materials. We simulated the perovskite material of TlPbI 3  using ab initio electronic structure calculations. The band gap of 1.33 eV is extremely close to the theoretical optimum value. Compared TlPbI 3  with CsPbI 3 , the total energy (−3980 eV) of the former is much lower than the latter. The partial density of states (PDOS) of TlPbI 3  shows that a strong bond exists between Tl and I, resulting in the lower total energy and more stable existence than CsPbI 3 .

Electronic Properties of a New All-Inorganic Perovskite TlPbI3 Simulated by the First Principles