Previously, most of the theoretical/computational density functional theory (DFT) simulations
of transition metal dichalcogenides (TMDs) were used to gain insight into their non-doped …

In this research, the effects of Van der Waals forces on the structural, elastic, electronic, and
optical properties of bulk transition metals dichalcogenides (TMDs) were studied using a …

In this study, we explored the electronic and thermoelectric (TE) properties of the Na-based
Quaternary Heusler Alloys (QHAs) NaHfXGe (X= Co, Rh, Ir) using density functional theory …

After the discovery of graphene and its unique optical properties, the investigation and
discovery of 2D materials expanded. Electrons and phonons of 2D materials react differently …

Air pollution is a worldwide issue that affects human health and the environment. The
scientific community tries to control it through different approaches, from experimental to …

To reduce the dimension of optoelectronic devices, recently, Molybdenum disulfide (MoS2)
monolayers with direct bandgap in the visible range are widely used in designing a variety …

In this paper, the structural, electronic, and elastic properties of molybdenum disulfide
(MoS2) in hexagonal and trigonal phases were investigated using first-principles …

Transition metal dichalcogenides (TMDCs) have attracted momentous scientific attention
because of their intriguing properties, such as high optical transparency, high charge …

In this article, we investigated the structural, electronic, mechanical, optical, and
superconducting state properties of the trichalcogenides, MTe 3 (M= Hf, Zr) compounds …

Two-dimensional transition-metal dihalides possess immense potential for applications in
low-dimensional nanodevices because of their exceptional thermal and chemical stabilities …