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International Heat Transfer Conference 15

ISSN: 2377-424X (online)
ISSN: 2377-4371 (flashdrive)

First-Principles Study on Electronic Band Structure and Optical Constants of Synthesized Si3Al(AsxP1-x) Alloys

Jiayue Yang
Harbin Institute of Technology

Linhua Liu
School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, China; School of Energy and Power Engineering, Shandong University, Qingdao 266237, China

Jianyu Tan
Harbin Institute of Technology at Weihai, Harbin Institute of Technology, 2 West Wenhua Road, Weihai 264209, P.R. China

DOI: 10.1615/IHTC15.rad.009384
pages 7135-7144

KEY WORDS: Radiation, Thermophysical properties, Optical constants, first-principles, finite temperature


Prior efforts have been devoted to search for ideal photovoltaic materials with high energy conversion efficiency. One significant effort is to focus on synthesizing functional materials with optimized electronic band structure and optical absorption spectrum. The recently nanosynthesized silicon-like Si3Al(As1-xPx) alloys demonstrate smaller energy gap than Si and are treating as the promising candidate for solar cell absorber. In this work, we calculate the electronic band structure, optical constants and thermal radiative properties of Si3Al(As1-xPx) alloys by the first-principles method, aiming to understand the intrinsic mechanism of the improved optical properties by mutating III-V compounds with Si . Moreover, the finite temperature radiative properties are calculated by the first principles molecular dynamics approach to obtain the thermal radiative properties of the alloys at normal conditions. This work aims to provide a route to understand and predict potential photovoltaic materials among III-V-IV compounds.

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