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QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on September 24, 2017, 14:14

Title: Band gap of MoS2
Post by: abhishek77492652 on September 24, 2017, 14:14

Hello Sir,
I have calculated the bandgap of MoS2 monolayer using GGA-PBE and LDA-PW but i am not getting the actual value  (1.9 eV  experimentally).  I obtain 1.68 eV  using GGA-PBE and 1.82 eV using LDA-PW.  How i get actual value ?