Structural and elastic properties of defect chalcopyrite HgGa2S4 under high pressure

In this work, we focus on the study of the structural and elastic properties of mercury digallium sulfide (HgGa2S4) at high pressures. This compound belongs to the family of AB(2)X(4) ordered-vacancy compounds and exhibits a tetragonal defect chalcopyrite structure. X-ray diffraction measurements at room temperature have been performed under compression up to 15.1 GPa in a diamond anvil cell. Our measurements have been complemented and compared with ab initio total energy calculations. The axial compressibility and the equation of state of the low-pressure phase of HgGa2S4 have been experimentally and theoretically determined and compared to other related ordered-vacancy compounds. The pres…

Nonlinear pressure dependence of the direct band gap in adamantine ordered-vacancy compounds

A strong nonlinear pressure dependence of the optical absorption edge has been measured in defect chalcopyrites CdGa{sub 2}Se{sub 4} and HgGa{sub 2}Se{sub 4}. The behavior is due to the nonlinear pressure dependence of the direct band-gap energy in these compounds as confirmed by ab initio calculations. Our calculations for CdGa{sub 2}Se{sub 4}, HgGa{sub 2}Se{sub 4} and monoclinic {beta}-Ga{sub 2}Se{sub 3} provide evidence that the nonlinear pressure dependence of the direct band-gap energy is a general feature of adamantine ordered-vacancy compounds irrespective of their composition and crystalline structure. The nonlinear behavior is due to a conduction band anticrossing at the {Gamma} po…

Structural and vibrational study of Bi2Se3under high pressure

The structural and vibrational properties of bismuth selenide (Bi${}_{2}$Se${}_{3}$) have been studied by means of x-ray diffraction and Raman scattering measurements up to 20 and 30 GPa, respectively. The measurements have been complemented with ab initio total-energy and lattice dynamics calculations. Our experimental results evidence a phase transition from the low-pressure rhombohedral ($R$-3$m$) phase (\ensuremath{\alpha}-Bi${}_{2}$Se${}_{3}$) with sixfold coordination for Bi to a monoclinic $C$2/$m$ structure (\ensuremath{\beta}-Bi${}_{2}$Se${}_{3}$) with sevenfold coordination for Bi above 10 GPa. The equation of state and the pressure dependence of the lattice parameters and volume …

High-pressure studies of topological insulators Bi2Se3, Bi2Te3, and Sb2Te3

Bi2Se3, Bi2Te3, and Sb2Te3 are narrow bandgap semiconductors with tetradymite crystal structure (R-3m) which have been extensively studied along with their alloys due to their promising operation as thermoelectric materials in the temperature range between 300 and 500¿K. Studies on these layered semiconductors have increased tremendously in the last years since they have been recently predicted and demonstrated to behave as 3D topological insulators. In particular, a number of high-pressure studies have been done in the recent years in these materials. In this work we summarize the main results of the high-pressure studies performed in this family of semiconductors to date. In particular, w…

High-pressure vibrational and optical study of Bi2Te3

We report an experimental and theoretical lattice dynamics study of bismuth telluride (Bi2Te 3 )u p to 23 GPa together with an experimental and theoretical study of the optical absorption and reflection up to 10 GPa. The indirect bandgap of the low-pressure rhombohedral (R-3m) phase (α-Bi2Te 3) was observed to decrease with pressure at a rate of − 6m eV/GPa. In regard to lattice dynamics, Raman-active modes of α-Bi2Te 3 were observed up to 7.4 GPa. The pressure dependence of their frequency and width provides evidence of the presence of an electronic-topological transition around 4.0 GPa. Above 7.4 GPa a phase transition is detected to the C2/m structure. On further increasing pressure two …

Trapping of three-dimensional electrons and transition to two-dimensional transport in the three-dimensional topological insulator Bi2Se3under high pressure

This paper reports an experimental and theoretical investigation on the electronic structure of bismuth selenide (Bi2Se3) up to 9 GPa. The optical gap of Bi2Se3 increases from 0.17 eV at ambient pressure to 0.45 eV at 8 GPa. The quenching of the Burstein-Moss effect in degenerate samples and the shift of the free-carrier plasma frequency to lower energies reveal a quick decrease of the bulk three-dimensional (3D) electron concentration under pressure. On increasing pressure the behavior of Hall electron concentration and mobility depends on the sample thickness, consistently with a gradual transition from mainly 3D transport at ambient pressure to mainly two-dimensional (2D) transport at hi…

HgGa2 Se4 under high pressure: An optical absorption study

High-pressure optical absorption measurements have been performed in defect chalcopyrite HgGa2Se4 to investigate the influence of pressure on the bandgap energy and its relation with the pressure-induced order–disorder processes that occur in this ordered-vacancy compound. Two different experiments have been carried out in which the sample undergoes either a partial or a total pressure-induced disorder process at 15.4 and 30.8 GPa, respectively. It has been found that the direct bandgap energies of the recovered samples at 1 GPa were around 0.15 and 0.23 eV smaller than that of the original sample, respectively, and that both recovered samples have different pressure coefficients of the dir…

Front Cover: High-pressure studies of topological insulators Bi2 Se3 , Bi2 Te3 , and Sb2 Te3 (Phys. Status Solidi B 4/2013)

Lattice Dynamics Study of HgGa2Se4 at High Pressures

We report on Raman scattering measurements in mercury digallium selenide (HgGa2Se4) up to 25 GPa. We also performed, for the low-pressure defect-chalcopyrite structure, lattice-dynamics ab initio calculations at high pressures which agree with experiments. Measurements evidence that the semiconductor HgGa2Se4 exhibits a pressure-induced phase transition above 19 GPa to a previously undetected structure. This transition is followed by a transformation to a Raman-inactive phase above 23.4 GPa. On downstroke from 25 GPa until 2.5 GPa, a broad Raman spectrum was observed, which has been attributed to a fourth phase, and whose pressure dependence was followed during a second upstroke. Candidate …