Table 2 The calculated energy band gap values for the Mg2TeS and Mg2TeSe materials employing the WC-GGA, TB-mBJ, and SOC + TB-mBJ approaches.

From: Exploring multifunctional properties of ternary chalcogenides for advanced energy applications

Materials

WC-GGA (eV)

SOC + TB-mBJ (eV)

TB-mBJ (eV)

Mg2TeS

1.49

2.64

2.86

Mg2TeSe

1.83

2.71

2.95

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