2019年4月16日 · In this work, we report experimental observation of room-temperature ferroelectricity in an unexploited phase of MoTe 2 down to the monolayer limit. Physical mechanism behind the phenomenon is...

2023年9月18日 · Here, the full reaction pathways for the CO2RR to CO and the competing hydrogen evolution reaction (HER) are investigated on a MoTe 2 edge in an alkaline medium using a grand canonical ensemble DFT approach with a hybrid solvent model to understand the explicit effect of the applied potential.

2023年9月1日 · Structural and optoelectronic properties of MoTe2 are accurately simulated using DFT. Improvement of bandgap estimations with GW and Hubbard U and V corrections. Estimated values of the bandgaps perfectly match the reported experimental results. RPA reveals its effectiveness for obtaining appreciable gains in optical parameters.

2023年10月18日 · This study employs density functional theory (DFT) to analyse the structural and electronic parameters of a MoTe 2 /InN vdW heterostructure. The findings of this study indicate that the vdW heterostructure has a type-II band alignment with higher adsorption energy towards NH 3 , NO 2 , and SO 2 than the individual monolayers.

基于 第一性原理 密度泛函理论（DFT），作者从吸附能、能带、差分电荷密度（CDD）、态密度（DOS）和分子轨道等方面研究了其反应机理。 并结合解吸性能进一步探讨了其实际应用可行性。 计算方法. 作者利用Materials Studio的DMol3包进行密度泛函理论（DFT）计算，并利用含有Perdew Burke Enzzhof（PBE）函数的广义梯度近似（GGA）来计算交换相关能量。 此外，考虑到金属氧化物的 相对论效应，作者采用了双数值原子轨道加d极化（DNP）基组和DFT半核赝 …

2022年9月15日 · Density functional theory (DFT) investigated the impact of oxygen doping on the electrical and optical properties of MoTe 2. Electronic bandgap was determined to be 0.8 eV.

2024年6月15日 · In this study, we employed density functional theory (DFT) to investigate the influence of single atom impurities on the chemical activity of MoTe 2. A total of 22 dopants were selected from the p-block of the periodic table, ranging from boron to bismuth.

2023年1月4日 · Density functional theory (DFT) calculations suggest that monolayer 16 and bilayer MoTe 2 (Fig. 1b) retain this charge compensated behaviour, displaying nearly compensated electron and hole ...

2023年10月18日 · 本研究采用密度泛函理论 (DFT) 来分析 MoTe 2 /InN vdW 异质结构的结构和电子参数。 本研究的结果表明，vdW 异质结构具有 II 型能带排列，对 NH 3、NO 2和 SO 2的吸附能比单个单层更高。

MoTe2是一种几乎补偿的半金属，超导Tc为100 mK。 密度泛函理论 （DFT）表明，单层和双层MoTe2保持了这种电荷补偿行为，在费米能级显示出具有小的双层分裂的几乎补偿的电子和空穴袋。