The electronic band structure of SrSi2 was investigated by density functional theory (DFT) incorporating the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (GGA-PBE). The band structure shows the semimetallic behavior which is evident by a clear crossing between the valence band and conduction band along Г-X direction. Additionally the thermoelectric properties of SrSi_2 were examined by using BoltzTrap tool. The transport coefficients and figure of merit (ZT) in the temperature range 50K-500K were studied and it is found that the value of ZT at low temperature is very close to 1. At 300 K (room temperature), the value of ZT was found to be 0.77. Hence the present study reveals that at low temperature, around 100 K, SrSi_2 is an appropriate choice for thermoelectric applications.
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机译：通过掺入Perdew-Burke-Ernzerhof（GGA-PBE）的广义梯度近似（GGA）的密度函数理论（DFT）研究了SRSI2的电子带结构。 频带结构示出了半机行为，其在价带与沿Г-x方向之间的传导带之间的清晰交叉显而易见。 另外，使用Boltztrap工具检查SRSI_2的热电性能。 研究了50k-500k温度范围内的运输系数和优点（ZT），并发现ZT在低温下的值非常接近1.在300k（室温）时，ZT的值是 发现为0.77。 Hence the present study reveals that at low temperature, around 100 K, SrSi_2 is an appropriate choice for thermoelectric applications.
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