A first principles study of electronic and optical properties of the polar quaternary chalcogenides beta-A(2)Hg(3)Ge(2)S(8)(A=K and Rb)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43925979" target="_blank" >RIV/49777513:23640/15:43925979 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.mssp.2015.02.042" target="_blank" >http://dx.doi.org/10.1016/j.mssp.2015.02.042</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.mssp.2015.02.042" target="_blank" >10.1016/j.mssp.2015.02.042</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A first principles study of electronic and optical properties of the polar quaternary chalcogenides beta-A(2)Hg(3)Ge(2)S(8)(A=K and Rb)

Popis výsledku v původním jazyce

The ?-A2Hg3Ge2S8 (A = K and Rb) materials have a unique structure, possessing the high infrared transmission. More studies on ?-A2Hg3Ge2S8 (A = K and Rb) are significant to investigate the probability of using these materials for optoelectronic devices.This work present the results dealing with electronic and optical properties of ?-A2Hg3Ge2S8 (A = K and Rb) obtained from first-principles calculations. We used the full potential linear augmented plane wave (FPLAPW) scheme, in the framework of DFT withmodified becke johnson approximation (mBJ). We present the band structure, density of states (DOS), and electronic charge density. In addition, the band structure calculation suggests that the ?-A2Hg3Ge2S8 (A = K and Rb) are semiconductors with indirectband gaps of 2.497 and 2.481 eV for ?-K2Hg3Ge2S8 and beta-Rb2Hg3Ge2S8 compounds, which is in excellent agreement with the estimated value of 2.7 eV for ?-K2Hg3Ge2S8. An exhaustive study of the electronic density of states and the electron

Název v anglickém jazyce

A first principles study of electronic and optical properties of the polar quaternary chalcogenides beta-A(2)Hg(3)Ge(2)S(8)(A=K and Rb)

Popis výsledku anglicky

The ?-A2Hg3Ge2S8 (A = K and Rb) materials have a unique structure, possessing the high infrared transmission. More studies on ?-A2Hg3Ge2S8 (A = K and Rb) are significant to investigate the probability of using these materials for optoelectronic devices.This work present the results dealing with electronic and optical properties of ?-A2Hg3Ge2S8 (A = K and Rb) obtained from first-principles calculations. We used the full potential linear augmented plane wave (FPLAPW) scheme, in the framework of DFT withmodified becke johnson approximation (mBJ). We present the band structure, density of states (DOS), and electronic charge density. In addition, the band structure calculation suggests that the ?-A2Hg3Ge2S8 (A = K and Rb) are semiconductors with indirectband gaps of 2.497 and 2.481 eV for ?-K2Hg3Ge2S8 and beta-Rb2Hg3Ge2S8 compounds, which is in excellent agreement with the estimated value of 2.7 eV for ?-K2Hg3Ge2S8. An exhaustive study of the electronic density of states and the electron

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

—

Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Materials in Science and Semiconductor Processing

ISSN

1369-8001

e-ISSN

—

Svazek periodika

34

Číslo periodika v rámci svazku

červen 2015

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

250-259

Kód UT WoS článku

000353844500036

EID výsledku v databázi Scopus

—