Thermoelectric Properties of a Monolayer Bismuth
Thermoelectric Properties of a Monolayer Bismuth
复制标题
单层铋的热电性能
DOI：
10.1021/jp411383j
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发表时间：
2014-01-16
影响因子：
3.7
通讯作者：
Tang, Xinfeng
中科院分区：
文献类型：
--
作者：
Cheng, Long;Liu, Huijun;Tang, Xinfeng
采用密度泛函方法研究了二维单层铋的结构和电子性质。结果发现，单分子层形成了稳定的低屈曲六方结构，这是让人想起硅烯。用Boltzmann理论和弛豫时间近似计算了单层铋的电子输运性质。通过拟合第一性原理总能量计算，构造了一个修正的莫尔斯势，并利用平衡态分子动力学模拟对晶格热导率进行了预测.单层铋的室温ZT值估计为2.1和2.4的n型和p型掺杂，分别。此外，还研究了ZT的温度依赖性，在500 K时，ZT的最大值为4.1。
The structural and electronic properties of a two-dimensional monolayer bismuth are studied using density functional calculations. It is found that the monolayer forms a stable low-buckled hexagonal structure, which is reminiscent of silicene. The electronic transport properties of the monolayer bismuth are then evaluated by using Boltzmann theory with the relaxation time approximation. By fitting first-principles total energy calculations, a modified Morse potential is constructed, which is used to predicate the lattice thermal conductivity via equilibrium molecular dynamics simulations. The room temperature ZT value of a monolayer bismuth is estimated to be 2.1 and 2.4 for the n- and p-type doping, respectively. Moreover, the temperature dependence of ZT is investigated and a maximum value of 4.1 can be achieved at 500 K.