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First-principles investigations of electronic and thermoelectric properties of Janus Al2SSe monolayer
Physica B: Condensed Matter ( IF 2.8 ) Pub Date : 2021-04-15 , DOI: 10.1016/j.physb.2021.413057
Gurpal Singh Khosa , Shuchi Gupta , Ranjan Kumar

Janus transition and post transition metal dichalcogenide monolayers such as MoSSe, WSSe, In2SSe, Ga2SSe etc. have shown tremendous potential for thermoelectric applications. The properties of these new materials have not been fully studied neither experimentally nor theoretically. We investigate the electronic and thermoelectric properties of Janus Al2SSe monolayer by performing first-principle calculations based on the Density Functional Theory and Boltzmann transport equations. Structural optimization reveals that Janus Al2SSe monolayer has a hexagonal structure similar to AlS and AlSe monolayers. The phonon dispersion curves establish the dynamic stability of this monolayer. Our electronic band structure calculations show that Al2SSe monolayer is an indirect band gap semiconductor having an energy band gap of 2.03 eV. We characterize the transport properties of this monolayer by evaluating them numerically. We find that both n-type and p-type Al2SSe monolayers are suitable for thermoelectric applications.



中文翻译:

Janus Al的电子和热电性质的第一性原理研究2个SSe单层

Janus过渡和过渡后金属二硫化碳单分子层,例如MoSSe,WSSe,In2个硒化镓2个SSe等在热电应用中显示了巨大的潜力。这些新材料的性能尚未进行实验或理论上的充分研究。我们研究Janus Al的电子和热电特性2个通过基于密度泛函理论和玻尔兹曼输运方程式进行第一性原理计算来形成SSe单层。结构优化表明Janus Al2个SSe单层具有类似于AlS和AlSe单层的六边形结构。声子色散曲线建立了该单层的动态稳定性。我们的电子能带结构计算表明2个SSe单层是具有2.03eV的能带隙的间接带隙半导体。我们通过数值评估来表征此单层的传输特性。我们发现n型和p型Al2个SSe单层适用于热电应用。

更新日期:2021-05-04
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