当前位置：
X-MOL 学术
›
Adv. Theory Simul.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
XO2 (X = Pd, Pt) Monolayers: A Promising Thermoelectric Materials
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2023-05-12 , DOI: 10.1002/adts.202300158 Aadil Fayaz Wani 1 , Lokanath Patra 2 , Marutheeswaran Srinivasan 3 , Jaspal Singh 4 , Shaimaa A. M. Abdelmohsen 5 , Meznah M. Alanazi 5 , Shobhna Dhiman 1 , Kulwinder Kaur 6
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2023-05-12 , DOI: 10.1002/adts.202300158 Aadil Fayaz Wani 1 , Lokanath Patra 2 , Marutheeswaran Srinivasan 3 , Jaspal Singh 4 , Shaimaa A. M. Abdelmohsen 5 , Meznah M. Alanazi 5 , Shobhna Dhiman 1 , Kulwinder Kaur 6
Affiliation
|
In this work, the structural, thermoelectric, and electronic properties of XO2 (X = Pd, Pt) monolayers are investigated using density functional approach and Boltzmann transport equations (BTE). These materials are semiconductor in nature having indirect band gap 1.40 (1.69 eV) for PdO2 (PtO2) monolayers. These materials are chemically as well as dynamical stable. The observation of a sharp peak in the vicinity of the Fermi level indicates a high value of the Seebeck coefficient (S). The calculated value of S is 2269 (2734) µV K−1 with respect to n (p)-type doping at carrier concentration of 1.12 (2.33) × 1013 cm−2 for PdO2 (PtO2) monolayer at 300 K. Calculations reveal a lattice thermal conductivity (κl) of 15.85 and 12.41 Wm−1K−1 for PdO2 and PtO2 monolayers, respectively at room temperature. Monolayer PtO2 shows a larger S and smaller k as compared to PdO2. Due to the maximum value of power factor and minimum value of lattice thermal conductivity, ZT for n-type doped PtO2 monolayer (1.04) is higher than PdO2 monolayers (0.87). The findings provide a blueprint for evaluating the thermal energy conversion efficiency of XO2 monolayers for potential thermoelectric applications.
中文翻译：
XO2（X = Pd、Pt）单层膜：一种有前途的热电材料
在这项工作中，使用密度泛函方法和玻尔兹曼输运方程 (BTE) 研究了XO 2 (X = Pd, Pt) 单层的结构、热电和电子性质。这些材料本质上是半导体，对于PdO 2 (PtO 2 )单层具有1.40(1.69eV)的间接带隙。这些材料具有化学稳定性和动力学稳定性。在费米能级附近观察到尖峰表明塞贝克系数 ( S ) 值较高。对于PdO，载流子浓度为1.12(2.33)×10 13 cm -2 的n(p)型掺杂，S的计算值为2269(2734)μV K -12 (PtO 2 ) 单层在300 K 下。计算表明PdO 2和PtO 2单层在室温下的晶格热导率( κl)分别为15.85 和12.41 Wm -1 K -1 。与PdO 2相比，单层PtO 2显示出更大的S和更小的k。由于功率因数的最大值和晶格热导率的最小值，n型掺杂PtO 2单层的ZT (1.04)高于PdO 2单层(0.87)。研究结果为评估 XO 2的热能转换效率提供了蓝图用于潜在热电应用的单分子层。
更新日期：2023-05-12
中文翻译：
XO2（X = Pd、Pt）单层膜：一种有前途的热电材料
在这项工作中，使用密度泛函方法和玻尔兹曼输运方程 (BTE) 研究了XO 2 (X = Pd, Pt) 单层的结构、热电和电子性质。这些材料本质上是半导体，对于PdO 2 (PtO 2 )单层具有1.40(1.69eV)的间接带隙。这些材料具有化学稳定性和动力学稳定性。在费米能级附近观察到尖峰表明塞贝克系数 ( S ) 值较高。对于PdO，载流子浓度为1.12(2.33)×10 13 cm -2 的n(p)型掺杂，S的计算值为2269(2734)μV K -12 (PtO 2 ) 单层在300 K 下。计算表明PdO 2和PtO 2单层在室温下的晶格热导率( κl)分别为15.85 和12.41 Wm -1 K -1 。与PdO 2相比，单层PtO 2显示出更大的S和更小的k。由于功率因数的最大值和晶格热导率的最小值，n型掺杂PtO 2单层的ZT (1.04)高于PdO 2单层(0.87)。研究结果为评估 XO 2的热能转换效率提供了蓝图用于潜在热电应用的单分子层。
京公网安备 11010802027423号