Electrical and Optical Properties of Epitaxial Films of PbS, PbSe, PbTe, and SnTe

Zemel, J.N.; Jensen, J. D.; Schoolar, R. B.

doi:10.1103/physrev.140.a330

Cited by 517 publications

(161 citation statements)

References 23 publications

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“…Several works report a value for dE g /dT in the range of 3.0-4.9 Â 10 À4 eV/K. 24,26,30,38,39,42,43 According to the references, the rate of change is mostly linear from low temperature (<100 K) to room temperature and does not vary depending on the particular chalcogen-consistent with this work's results. However, the actual band gap value depends on how it is obtained from the absorption edge.…”

supporting

confidence: 78%

Temperature dependent band gap in PbX (X = S, Se, Te)

Gibbs¹,

Kim²,

Wang³

et al. 2013

Applied Physics Letters

158

124

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PbTe is an important thermoelectric material for power generation applications due its high conversion efficiency and reliability. Its extraordinary thermoelectric performance is attributed to band convergence of the light L and heavy Σ bands. However, the temperature at which these bands converge is disputed. In this letter, we provide direct experimental evidence combined with ab initio calculations that confirm an increasing optical gap up to 673 K and predict a band convergence temperature of 700 K, much higher than previous measurements showing saturation and band convergence at 450 K.

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supporting

confidence: 78%

Temperature dependent band gap in PbX (X = S, Se, Te)

Gibbs¹,

Kim²,

Wang³

et al. 2013

Applied Physics Letters

158

124

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“…The computed band gap with HSE is 1.1 eV, and with HSE + SOC calculation it is 0.29 eV, which is in much better agreement with the experimental value at 300 K. Moreover, HSE + SOC calculations also correctly reproduces the known unusual order of the band gap 0.40 eV E g (PbS) > 0.30 eV E g (PbTe) > 0.27 eV E g (PbSe) within the lead chalcogenides series. 42 As discussed previously, 43 accurate calculation of band gap and band edge energies require GW quasiparticle energy calculations. 33 The band edge shifts from GW calculations are computed relative to the respective underlying exchange-correlation functional.…”

Section: Resultsmentioning

confidence: 99%

First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

et al. 2017

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Semiconductor dopability is inherently limited by intrinsic defect chemistry. In many thermoelectric materials, narrow band gaps due to strong spin-orbit interactions make accurate atomic level predictions of intrinsic defect chemistry and self-doping computationally challenging. Here we use different levels of theory to model point defects in PbTe, and compare and contrast the results against each other and a large body of experimental data. We find that to accurately reproduce the intrinsic defect chemistry and known self-doping behavior of PbTe, it is essential to (a) go beyond the semi-local GGA approximation to density functional theory, (b) include spin-orbit coupling, and (c) utilize many-body GW theory to describe the positions of individual band edges. The hybrid HSE functional with spin-orbit coupling included, in combination with the band edge shifts from G 0 W 0 is the only approach that accurately captures both the intrinsic conductivity type of PbTe as function of synthesis conditions as well as the measured charge carrier concentrations, without the need for experimental inputs. Our results reaffirm the critical role of the position of individual band edges in defect calculations, and demonstrate that dopability can be accurately predicted in such challenging narrow band gap materials. INTRODUCTIONThe dopability of semiconductor materials plays a decisive role in device performance. Dopability refers to the carrier concentration limits achievable in a semiconductor material. These limits are set by the compensating intrinsic (or native) defects and the solubility of extrinsic dopants. The computational prediction of dopability has a multi-decade history in microelectronic and optoelectronic materials (e.g. III-V compounds, 1 transparent conducting oxides 2,3 ). Successful computational prediction of dopability has been enabled by the accurate description of native defect chemistry, their formation energies and the absolute position of band edges in these materials.

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“…The isoenergy band gap lines with respect to the compositions in Ca 1Àx Pb x Se 1Ày S y system are estimated using the following expressions: Eg ¼ 4:62 À 4:21x À 0:12y À 0:02xy, where linear variation of the energy band gap between the constituent elements is assumed as first-approximation, employing 4.62 eV for CaSe, 4.5 eV for CaS, 14) 0.27 eV for PbSe 15) and 0.41 eV for PbS. 15) As a result of obtaining the energy band gap of CaSe, relation between lattice constant and energy band gap of Ca 1Àx Pb x Se 1Ày S y system can be discussed. In general, energy band gap of ternary-or quaternary-system with miscibility gap varies nonlinearly with respect to composition.…”

Section: Resultsmentioning

confidence: 99%

Compositional Plane of a New Wide-Gap Solid Solution Semiconductor CaPbSeS and Epitaxial Thin Film Growth of CaSe

Abe¹,

Masumoto²

2005

Mater. Trans.

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We have systematically investigated the compositional plane of solubility range and lattice constants in Ca 1Àx Pb x Se 1Ày S y system, and as a first step for preparation of the ternary system, we have also investigated the growth and characterization of the CaSe thin films.Solubility range and lattice constant of a Ca 1Àx Pb x Se 1Ày S y system was investigated using powder synthesis under thermal equilibrium condition. A CaSe thin film was grown on a cleaved BaF 2 (111) substrate by means of a hot-wall epitaxy.The solubility limit at 1273 K varies with respect to the Se concentration y, taking a minimum limit of 0.04 at y ¼ 0:8 and a maximum of 0.24 at y ¼ 0. It is found that the system can be lattice-matched to PbS and InP. The CaSe thin films are grown epitaxially at substrate temperature range between 673 and 873 K. The energy band gap of the film is estimated to be 4.62 eV at RT through measurement of transmittance and reflectance of the film, having full-width at half-maximum (FWHM) of X-ray rocking curve of 0.08 by !{2 scan at (222) Bragg reflection.

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Electrical and Optical Properties of Epitaxial Films of PbS, PbSe, PbTe, and SnTe

Cited by 517 publications

References 23 publications

Temperature dependent band gap in PbX (X = S, Se, Te)

Temperature dependent band gap in PbX (X = S, Se, Te)

First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

Compositional Plane of a New Wide-Gap Solid Solution Semiconductor CaPbSeS and Epitaxial Thin Film Growth of CaSe

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