First principles prediction of the elastic, electronic and optical properties of Sn3X4 (X = P, As, Sb, Bi) compounds: Potential photovoltaic absorbers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F19%3A00340848" target="_blank" >RIV/68407700:21220/19:00340848 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.cjph.2019.03.012" target="_blank" >https://doi.org/10.1016/j.cjph.2019.03.012</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cjph.2019.03.012" target="_blank" >10.1016/j.cjph.2019.03.012</a>

Jazyk výsledku

angličtina

Název v původním jazyce

First principles prediction of the elastic, electronic and optical properties of Sn3X4 (X = P, As, Sb, Bi) compounds: Potential photovoltaic absorbers

Popis výsledku v původním jazyce

We report a first-principles study of structural, mechanical and optoelectronic properties of the Sn3X4 (X = P, As, Sb, Bi) compounds. The calculations were performed using the full-potential linearized augmented plane wave approach (FP-LAPW). The structural and mechanical properties of Sn3X4 (X = P, As, Sb, Bi) compounds were obtained using GGA-PBE. In addition, The Tran-Blaha modified Becke-Johnson exchange potential (TB-mBJGGA) technique was used to calculated the optoelectronic properties. The calculated electronic band structures and density of states reveal a direct band gap at F points varied from 0.11 eV to 1.23 eV for X = P, As, Sb, Bi. The optical absorption calculations show that all compounds have high absorption coefficients about twenty times greater than that of CuInSe2 and CdTe in the visible region. The high absorption of these materials could be attributed to the localized p-states of cation (X = P, As, Sb, Bi) in the lower region of the conduction band.

Název v anglickém jazyce

First principles prediction of the elastic, electronic and optical properties of Sn3X4 (X = P, As, Sb, Bi) compounds: Potential photovoltaic absorbers

Popis výsledku anglicky

We report a first-principles study of structural, mechanical and optoelectronic properties of the Sn3X4 (X = P, As, Sb, Bi) compounds. The calculations were performed using the full-potential linearized augmented plane wave approach (FP-LAPW). The structural and mechanical properties of Sn3X4 (X = P, As, Sb, Bi) compounds were obtained using GGA-PBE. In addition, The Tran-Blaha modified Becke-Johnson exchange potential (TB-mBJGGA) technique was used to calculated the optoelectronic properties. The calculated electronic band structures and density of states reveal a direct band gap at F points varied from 0.11 eV to 1.23 eV for X = P, As, Sb, Bi. The optical absorption calculations show that all compounds have high absorption coefficients about twenty times greater than that of CuInSe2 and CdTe in the visible region. The high absorption of these materials could be attributed to the localized p-states of cation (X = P, As, Sb, Bi) in the lower region of the conduction band.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10306 - Optics (including laser optics and quantum optics)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chinese Journal of Physics

ISSN

0577-9073

e-ISSN

—

Svazek periodika

59

Číslo periodika v rámci svazku

June

Stát vydavatele periodika

TW - Čínská republika (Tchaj-wan)

Počet stran výsledku

8

Strana od-do

265-272

Kód UT WoS článku

000469349900027

EID výsledku v databázi Scopus

2-s2.0-85064265868