Electronic and optical properties of MX₃ (M = Ti, Zr and Hf; X = S, Se) structures: A first principles insight

Abstract

Abstractauthoren Abstractauthoren The electronic and optical properties of semiconducting TiS3, HfS3, HfSe3, ZrS3, and ZrSe3 with structure P21/m have been investigated for the first time at the G0W0 and BSE level of approximations, respectively. The structures were relaxed using PBE with the inclusion of van der Waal's correction terms to account for long‐range dispersion forces, which is a necessary ingredient in predicting an accurate description of structural properties of layered systems. In order to predict reasonable estimates of the electronic properties, MBJ, HSE06, and G0W0 were used to calculate the fundamental band gaps of the structures and the Bethe–Salpeter equation (BSE) was solved to obtain an accurate description of the optical properties of the compounds. It is found that the compounds have G0W0 band gaps between 0.58 to 2.17 eV. Their optical absorption spectra revealed that they start to absorb light in the range of 0.9–1.63 eV making them potential materials for third‐generation solar photovoltaic applications and possible photo‐catalysis applications.

Bulk and Monolayer ZrS3 as Promising Anisotropic Thermoelectric Materials: A Comparative Study

“…Recently, the layered transition-metal trichalcogenides MX 3 , where M is a transition-metal element, e.g., Ti, Zr, or Hf and X is S, Se, or Te, have attracted much attention. − Compared with the extensively studied layered transition-metal dichalcogenides (TMDCs) TX 2 (T = Mo and W; X = S and Se), the MX 3 compounds with the quasi-one-dimensional (1D) structure offer an advanced option as they could be exfoliated into nanoribbons without an edge. Remarkably, based on first-principles calculations, Jin et al.…”

Nanotoxicity of ZrS3 Probed in a Bioluminescence Test on E. coli Bacteria: The Effect of Evolving H2S

“…While no TMTC has been a subject of nanotoxicity studies, this work was specifically focused on ZrS 3 , which was shown theoretically and experimentally to be a promising material for charge transport layers in perovskite light-emitting diodes [ 27 ], battery cathodes [ 28 ], nonlinear optics [ 29 ], photovoltaics and photocatalysis [ 30 ]. Furthermore, the results of a recent angle-resolved photoluminescence study suggested that because of its highly anisotropic band structure [ 31 ] and emission properties ZrS 3 could be potentially employed in biomedical applications [ 32 ].…”

Thermoelectric Properties of Compressed Titanium and Zirconium Trichalcogenides

“…For example, semiconducting TX 2 dichalcogenides with T = Mo or W and X = S or Se are utilized in transistors, photodetectors, integrated circuits on flexible substrates, and in other devices. − 2D trichalcogenides of the transition metals, TX 3 (T = Ti, Zr, Hf, Nb, or Ta and X = S, Se, or Te), remain less studied than the above dichalcogenides. However, recent studies demonstrated an enormous technological potential of these systems, for example, for nanoelectronics, optoelectronics, flexible electronics, third-generation solar photovoltaic applications, and novel nanophotonic devices. − For these and other reasons, this class of functional industry-relevant 2D materials is the focus of comprehensive investigations.…”

“…Titanium trisulfide (TiS 3 ) is a semiconductor with a nearly direct band gap of about E g ≈ 1 eV for bulk samples at ambient conditions. − This gap was reported to be indirect for bulk samples ,,− but is predicted to turn to direct one for monolayers or ultrathin samples consisting of a few layers. ,,− For the zirconium compounds, the energy gaps are decreasing with the chalcogen weight, from E g ≈ 1.9–2.1 eV in ZrS 3 , ,, to E g ≈ 1.1 eV in ZrSe 3 , , and to zero value in ZrTe 3 . These 2D materials are characterized by a strong anisotropy of optical and electronic properties ,− and can be exfoliated down to nanosized elements. ,,− It was reported that nanoscale field-effect transistors fabricated of a few layers of TiS 3 exhibit the excellent performance characteristics, including high photoresponses, fast switching rates, and high breakdown current densities. ,,, Besides, TiS 3 has a potential for applications in Li-, Na-, and other ion batteries and for thermoelectric energy conversion. , ZrS 3 and ZrSe 3 are promising as potential cathodes for Li batteries, as novel optical power limiting materials which could protect sensitive optical systems or human eyes, , and for other practical use. , ZrTe 3 exhibits a charge density wave below 63 K , and a superconductive state with T c ≈ 2 K which may be enhanced to 4 K by pressure application. − …”