Computational prediction of the thermoelectric performance of LaZnOPn (Pn = P, As)

Einhorn, Maud; Williamson, Benjamin A. D.; Scanlon, David O.

doi:10.1039/d0ta00690d

Cited by 26 publications

(26 citation statements)

References 112 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…25 However, systems which contain O 2 -and and another anion, for example BiCuOSe, show good p-type dopability and have emerged as promising p-type thermoelectrics. [26][27][28] In a recent computational study, 29 X 4 Y 2 Z mixed-anion compounds (X = Mg, Ca, Sr, Ba; Y = P, As, Sb, Bi; and Z = S, Se, Te) have been predicted to possess band gaps in the range suitable for many renewable-energy applications including as thermoelectrics. The study also revealed high band degeneracies, indicative of high power factors, and the complex crystal structures were found to yield low lattice thermal conductivities, with the room temperature κ l of Ba 4 Sb 2 Se being comparable to the flagship thermoelectric SnSe.…”

Section: Introductionmentioning

confidence: 99%

Ca₄Sb₂O and Ca₄Bi₂O: two promising mixed-anion thermoelectrics

2021

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 99%

Ca₄Sb₂O and Ca₄Bi₂O: two promising mixed-anion thermoelectrics

2021

Self Cite

View full text Add to dashboard Cite

show abstract

“…This is compared to typical ntype materials, which tend to have a much larger electron affinity which drives occupation of the conduction band by electrons. 77 The ionisation potential of CaCuP is relatively low, indicating that hole formation is easily achievable -indeed, films of CaCuP dis-play hole (Hall) concentrations on the order of 1 × 10 20 cm −3 . In fact, the ionisation potential is lower than that of CuI, which suggests that an overall higher concentration of holes could be achieved with an optimised deposition process.…”

Section: Band Alignmentmentioning

confidence: 99%

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Willis

Bravić

Schnepf

et al. 2022

Preprint

Self Cite

View full text Add to dashboard Cite

Phosphides are interesting candidates for hole transport materials and p-type transparent conducting applications, capable of achieving greater valence band dispersion than their oxide counterparts due to the higher lying energy and increased size of the P 3p orbital. After computational identification of the indirect-gap semiconductor CaCuP as a promising candidate, we now report reactive sputter deposition of phase-pure p-type CaCuP thin films. Their intrinsic hole concentration and hole mobility exceed 1e20 cm-3 and 35 cm2/Vs at room temperature, respectively. Transport calculations indicate potential for even higher mobilities. Copper vacancies are identified as the main source of conductivity, displaying markedly different behaviour compared to typical p-type transparent conductors, leading to improved electronic properties. The optical transparency of CaCuP films is lower than expected from first principles calculations of phonon-mediated indirect transitions. This discrepancy could be partly attributed to crystalline imperfections within the films, increasing the strength of indirect transitions. We determine the transparent conductor figure of merit of CaCuP films as a function of composition, revealing links between stoichiometry, crystalline quality, and opto-electronic properties. These findings provide a promising initial assessment of the viability of CaCuP as a p-type transparent contact.

show abstract

“…In principle, using the BoltzTraP, the electrical conductivity can be estimated only if the electronic relaxation time (τ) is given. Here, τ is determined by the comparison between calculated σ/τ value and reported σ (see comparison details and Supplementary Figure 6B in the Supplementary Materials) [25] , which has been widely employed in the evaluation of relaxation time for many materials [45][46][47] . The resulting τ values of stacking GST-I at different temperatures are shown in Supplementary Figure 6C, in which τ decreases with temperature (e.g., 20.1 fs at 310 K, 11.8 fs at 520 K, and 7.0 fs at 710 K).…”

Section: Electrical Transport Propertiesmentioning

confidence: 99%

Prediction of the atomic structure and thermoelectric performance for semiconducting Ge1Sb6Te10 from DFT calculations

Gan¹,

Zhou²,

Sun³

2021

JMI

View full text Add to dashboard Cite

Pseudobinary alloys (GeTe) m (Sb 2 Te 3 ) n (GST), known as the most popular phase change materials for data-storage applications, also exhibit great potential as thermoelectric (TE) materials due to their intrinsically low lattice thermal conductivity (κ l ) and high electrical conductivity. Among the GST compounds, the Sb 2 Te 3 -rich Ge 1 Sb 6 Te 10 (m = 1 and n = 3) crystallizes into a complex trigonal structure with a 51-layer long period stacked along the c-axis, which may generate various possible atomic arrangements, thereby affecting the electronic and transport properties. Here, using ab initio calculations, we demonstrate that, besides the two experimentally known atomic sequences (GST-I and GST-III), Ge 1 Sb 6 Te 10 has two novel stable stacking configurations (GST-II and GST-IV). GST-IV exhibits semi-metallic behavior, whereas GST-I and GST-II are semiconductors. Both semiconducting stackings have low κ l of 0.86 and 0.78 Wm -1 K -1 at 300 K, owing to their small phonon group velocities and short phonon lifetimes. Moreover, they show a combination of high n-type Seebeck coefficient and electrical conductivity due to the steep slope of conduction band density of states near bandgap, multiple conduction pocket electrons, and multiband conduction. The maximum ZT values of 2.23 and 1.91 are achieved in n-type stackings GST-I and GST-II at 710 K. Our work sheds light on the great potential of Ge 1 Sb 6 Te 10 with different atomic stackings for TE applications and will stimulate further experimental study. More importantly, from the perspective of materials informatics, this study provides significant insights that crystal systems with multilayered structures may open a viable route for creating new functional materials.

show abstract

Computational prediction of the thermoelectric performance of LaZnOPn (Pn = P, As)

Abstract: State-of-the-art density functional theory is used to demonstrate that LaZnOP and LaZnOAs have great potential as earth-abundant p-type thermoelectric materials for high-temperature applications.

Cited by 26 publications

References 112 publications

Ca₄Sb₂O and Ca₄Bi₂O: two promising mixed-anion thermoelectrics

Ca₄Sb₂O and Ca₄Bi₂O: two promising mixed-anion thermoelectrics

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Prediction of the atomic structure and thermoelectric performance for semiconducting Ge1Sb6Te10 from DFT calculations

Contact Info

Product

Resources

About

Computational prediction of the thermoelectric performance of LaZnOPn (Pn = P, As)

Abstract: State-of-the-art density functional theory is used to demonstrate that LaZnOP and LaZnOAs have great potential as earth-abundant p-type thermoelectric materials for high-temperature applications.

Cited by 26 publications

References 112 publications

Ca4Sb2O and Ca4Bi2O: two promising mixed-anion thermoelectrics

Ca4Sb2O and Ca4Bi2O: two promising mixed-anion thermoelectrics

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Prediction of the atomic structure and thermoelectric performance for semiconducting Ge1Sb6Te10 from DFT calculations

Contact Info

Product

Resources

About

Ca₄Sb₂O and Ca₄Bi₂O: two promising mixed-anion thermoelectrics

Ca₄Sb₂O and Ca₄Bi₂O: two promising mixed-anion thermoelectrics