A theoretical study of thePnmaandR3̄mphases of Sb₂S₃, Bi₂S₃, and Sb₂Se₃

Abstract

We report a comparative theoretical study of the Pnma and R3̄m phases of Sb2S3, Bi2S3, and Sb2Se3 close to ambient pressure and show that both phases of Sb2S3 may coexist up to moderate applied pressures.

Controlling the semiconductor–metal transition in Cu-intercalated TiSe2 by applying stress

“…For instance, using them, one can control a reversible semiconductor-to-metal transition in MoTe 2 thin films 79 or can reversibly tune an electrical resistance in two-dimensional MoS 2 junctions to enhance a photovoltaic effect. 80 High-pressure phases and effects can also be implemented in thin films, 81 since due to epitaxial misfit strains a stress of several GPa or higher can be easily generated. 82 For example, a high-pressure polymorph of GeCu 2 O 4 , which is normally stable above 4 GPa, was stabilized in epitaxial films deposited on MgAl 2 O 4 substrates.…”

Experimental and theoretical study of β-As2Te3under hydrostatic pressure

“…In fact, theoretical calculations of the tetradymite structure in all group-15 sesquichalcogenides has shown that they can be arranged in a diagram and that all stable tetradymite sesquichalcogenides are located in a small region of the diagram. 67,89 The multicenter bonding character of some bonds in β-As 2 Te 3 was already noted by Yu et al , 39 who also justified the large anharmonicity of this unconventional bond. Further support for the presence of multicenter bonding in β-As 2 Te 3 already at low pressure is shown by the large values of the average optical dielectric constant, ε ∞ , and Born effective charges of β-As 2 Te 3 when compared to those of α-As 2 Te 3 (Fig.…”

“…It is worth commenting that a competitivity of the tetradymite R% 3m phase at room pressure with the supposedly more stable Pnma phase has been recently found in Sb 2 Se 3 . 67 These results show that it is worth exploring both As 2 Te 3 and Sb 2 Se 3 , since they are sesquichalcogenides in which the R% 3m phase is competitive at room pressure, despite it is not the common phase observed at room pressure, unlike in Sb 2 Te 3 , Bi 2 Te 3 , a-and Bi 2 Se 3 .…”

“…50 The presence of an unconventional type of bond in tetradymites has been previously suggested because the forces in the interlayer space of tetradymites do not show a typical vdW character, as in transition metal dichalcogenides, since the interlayer space in tetradymites is much smaller than expected in vdW materials. 38,40,67,89 This has been attributed to the presence of the extra delocalized electrons between the layers that contribute an electrostatic component to the bonding that is not present in pure van der Waals materials. 38,40 The extra interlayer electronic charge has been attributed to the presence of multicenter bonding inside the layers.…”

Growth and Characterization of p-Type and n-Type Sb2Se3 for Use in Thin-Film Photovoltaic Solar Cell Devices

“…However, problems of the rare earthly presence of most of the materials and their high toxicity (especially of Cd and Zn) have diverted research attention to the less toxic chalcogenides. These chalcogenides, such as Sn(S/Se), Sb 2 (S/Se) 3 , Bi 2 S 3 , and CuSb(S/Se) 2 , have recently demonstrated promising results in thin film solar cell applications [2,[17][18][19].…”