We report first-principles calculations, using the full potential linear augmented plane wave method, on six lead halide semiconductors, namely, CH 3 NH 3 PbI 3, CH 3 NH 3 PbBr 3, CsPbX 3 (X = Cl, Br, I), and RbPbI 3 . Exchange is modeled using the modified Becke–Johnson potential. With an appropriate choice of the parameter that defines this potential, an excellent agreement is obtained between calculated and experimental band gaps of the six compounds.
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Jishi et al. (2014) studied this question.
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