High-Throughput Screening for Thermoelectric Semiconductors with Desired Conduction Types by Energy Positions of Band Edges

Abstract

The conduction type of semiconductors is vitally important in many fields (e.g., photovoltaics, transistors, and thermoelectrics), but so far, there is no effective and simple indicator to quickly judge or predict the conduction type of various semiconductors. In this work, based on the relationship between the formation energy of charged defect and the Fermi level, we propose a simple and low-cost strategy for high-throughput screening the potential n-type or p-type semiconductors from the material database by using energy positions of band edges as indicators. As a case study, we validate this strategy in searching potential n-type thermoelectric materials from copper (Cu)-containing metal chalcogenides. A new promising thermoelectric material, CuIn5Se8, with potential intrinsic n-type conduction, is successfully screened from 407 Cu-containing metal chalcogenides and validated in the subsequent experiments. Upon doping iodine in CuIn5Se8, a peak thermoelectric figure of merit zT of 0.84 is obtained at 850 K. Beyond thermoelectrics, the strategy proposed in this study also sheds light on the new material development with desired conduction types in photovoltaics, transistors, and other fields.

High-throughput screening of 2D van der Waals crystals with plastic deformability

“…High-throughput calculation is an emerging efficient paradigm that can rapidly screen and predict required materials with target properties [25][26][27] . To quickly evaluate whether a material has roomtemperature plasticity or not, a valid and technologically accessible performance indicator is required.…”

Ag2Q‐Based (Q = S, Se, Te) Silver Chalcogenide Thermoelectric Materials

“…[27,28] Upon the turn of the century, especially over the last 10 years, the revival has come for thermoelectrics, bringing about great progress in transport theories, [29][30][31][32][33] advanced synthesis, [34][35][36][37] and characterization techniques, [38][39][40] and even the research paradigm. [41][42][43] All these progresses have boosted zT from 1 to 2 in not a few new or old thermoelectric materials. [44][45][46][47][48] In the same period, the booming of flexible/wearable electronics necessitates thermoelectric materials having both high performance and deformability at room temperature.…”

Structural formation of multifunctional NiMoO4 nanorods for thermoelectric applications

“…32 Many reports have correlated the thermoelectric properties with density functional theory calculations. 33,34 As a comparison, n-type materials such as NiMoO 4 and FeMoO 4 exhibit thermoelectric properties at room temperature. FeMoO 4 has a high thermoelectric power of À351.8 mV K À1 and a low electrical conductivity of 2.12 Â 10 À3 S m À1 compared with NMO.…”