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Khan, Abdul Ahad
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article
DFT prediction of the structural, electronic, thermoelectric and optical properties of ternary pnictides MgBe2X2 (X = N, P, As, Sb, Bi)
Abstract
DFT prediction of the structural, electronic, thermoelectric and optical properties of ternary pnictides MgBe<sub>2</sub>X<sub>2</sub> (X = N, P, As, Sb and Bi) are investigated by using the all electron full potential linearized augment plane wave method. Geometrical optimization is carried out using the generalized gradient approximation (GGA). The exchange potential modified Becke Johnson (mBJ) along with the GGA is used to calculate the electronic and optical properties. MgBe<sub>2</sub>Sb<sub>2</sub> and MgBe<sub>2</sub>Bi<sub>2</sub> show semi-metallic nature whereas the rest of the compounds are semiconducting. The dielectric function, optical conductivity, reflectivity, and optical conductivity are calculated. The static value of the reflectivity <i>R</i>(0) and energy band gap (E<sub>g</sub>) vary inversely to each other. The thermoelectric properties such as electrical conductivity, thermal conductivity, Seebeck coefficient and ZT are also studied by practicing Boltzmann statistics through Boltztrap code. MgBe<sub>2</sub>Bi<sub>2</sub> has among the compound highest electrical conductivity at high temperature. The (N, P and As) based compounds are <i>P</i>-type while (Sb and Bi) based compound are <i>N</i>-type thermoelectric materials. High optical and thermal response for all compounds reveals that they are potential candidates for thermoelectric devices.