Nature of the band gap of halide perovskites ABX3 （A = CH3NH3, Cs; B = Sn, Pb; X = CI, Br, I）： First-principles calculations

The electronic structures of cubic structure of ABX3（A=CH3NH3, Cs; B=Sn, Pb; X=Cl, Br, I） are analyzed by den- sity functional theory using the Perdew-Burke-Ernzerhof exchange-correlation functional and using the Heyd-Scuseria- Ernzerhof hybrid functional. The valence band maximum （VBM） is found to...

Full description

Saved in:
Bibliographic Details
Published in:中国物理B：英文版 2015 (11), p.358-362
Main Author: 袁野 徐闰 徐海涛 洪峰 徐飞 王林军
Format: Article
Language:English
Subjects:
卤化物
带隙
第一性原理计算
钙钛矿
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by
cites
container_end_page 362
container_issue 11
container_start_page 358
container_title 中国物理B：英文版
container_volume
creator 袁野 徐闰 徐海涛 洪峰 徐飞 王林军
description The electronic structures of cubic structure of ABX3（A=CH3NH3, Cs; B=Sn, Pb; X=Cl, Br, I） are analyzed by den- sity functional theory using the Perdew-Burke-Ernzerhof exchange-correlation functional and using the Heyd-Scuseria- Ernzerhof hybrid functional. The valence band maximum （VBM） is found to be made up by an antibonding hybridization of B s and X p states, whereas bands made up by the π antibonding of B p and X p states dominates the conduction band minimum （CBM）. The changes of VBM, CBM, and band gap with ion B and X are then systematically summarized. The natural band offsets of ABX3 are partly given. We also found for all the ABX3 perovskite materials in this study, the bandgap increases with an increasing lattice parameter. This phenomenon has good consistency with the experimental results.
format article
fullrecord <record><control><sourceid>chongqing</sourceid><recordid>TN_cdi_chongqing_primary_666471648</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><cqvip_id>666471648</cqvip_id><sourcerecordid>666471648</sourcerecordid><originalsourceid>FETCH-chongqing_primary_6664716483</originalsourceid><addsrcrecordid>eNqNjEGKwjAYhcPgwFSdO_y4biE1NRbEhS1K3ciALtxJrLHNTExrEgW3rvQKc5beqVewggdw9fh433sfyOnjQeiRkAQt5Ph0GHg-HtAv1DbmF2Pq4z5x0HXB7ElzKPZgcw5bpnaQsfLJOZNix6HkujibP2G5gUm0JlBXtwmMIU7IIiEuxGYEUcNL5cLPdgTrZzd3IdIuzOvqXlf_MBPaWK_UQqWilM1RymR6ksyKQpku-twzafj3KzuoN5uu4sRL80JlR6GyTbM8MH3ZUEqDoU-DkLwlPQBajk8q</addsrcrecordid><sourcetype>Publisher</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Nature of the band gap of halide perovskites ABX3 （A = CH3NH3, Cs; B = Sn, Pb; X = CI, Br, I）： First-principles calculations</title><source>Institute of Physics:Jisc Collections:IOP Publishing Read and Publish 2024-2025 (Reading List)</source><creator>袁野 徐闰 徐海涛 洪峰 徐飞 王林军</creator><creatorcontrib>袁野 徐闰 徐海涛 洪峰 徐飞 王林军</creatorcontrib><description>The electronic structures of cubic structure of ABX3（A=CH3NH3, Cs; B=Sn, Pb; X=Cl, Br, I） are analyzed by den- sity functional theory using the Perdew-Burke-Ernzerhof exchange-correlation functional and using the Heyd-Scuseria- Ernzerhof hybrid functional. The valence band maximum （VBM） is found to be made up by an antibonding hybridization of B s and X p states, whereas bands made up by the π antibonding of B p and X p states dominates the conduction band minimum （CBM）. The changes of VBM, CBM, and band gap with ion B and X are then systematically summarized. The natural band offsets of ABX3 are partly given. We also found for all the ABX3 perovskite materials in this study, the bandgap increases with an increasing lattice parameter. This phenomenon has good consistency with the experimental results.</description><identifier>ISSN: 1674-1056</identifier><identifier>EISSN: 2058-3834</identifier><language>eng</language><subject>卤化物 ; 带隙 ; 第一性原理计算 ; 钙钛矿</subject><ispartof>中国物理B：英文版, 2015 (11), p.358-362</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/85823A/85823A.jpg</thumbnail><link.rule.ids>314,780,784,4022</link.rule.ids></links><search><creatorcontrib>袁野 徐闰 徐海涛 洪峰 徐飞 王林军</creatorcontrib><title>Nature of the band gap of halide perovskites ABX3 （A = CH3NH3, Cs; B = Sn, Pb; X = CI, Br, I）： First-principles calculations</title><title>中国物理B：英文版</title><addtitle>Chinese Physics</addtitle><description>The electronic structures of cubic structure of ABX3（A=CH3NH3, Cs; B=Sn, Pb; X=Cl, Br, I） are analyzed by den- sity functional theory using the Perdew-Burke-Ernzerhof exchange-correlation functional and using the Heyd-Scuseria- Ernzerhof hybrid functional. The valence band maximum （VBM） is found to be made up by an antibonding hybridization of B s and X p states, whereas bands made up by the π antibonding of B p and X p states dominates the conduction band minimum （CBM）. The changes of VBM, CBM, and band gap with ion B and X are then systematically summarized. The natural band offsets of ABX3 are partly given. We also found for all the ABX3 perovskite materials in this study, the bandgap increases with an increasing lattice parameter. This phenomenon has good consistency with the experimental results.</description><subject>卤化物</subject><subject>带隙</subject><subject>第一性原理计算</subject><subject>钙钛矿</subject><issn>1674-1056</issn><issn>2058-3834</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNqNjEGKwjAYhcPgwFSdO_y4biE1NRbEhS1K3ciALtxJrLHNTExrEgW3rvQKc5beqVewggdw9fh433sfyOnjQeiRkAQt5Ph0GHg-HtAv1DbmF2Pq4z5x0HXB7ElzKPZgcw5bpnaQsfLJOZNix6HkujibP2G5gUm0JlBXtwmMIU7IIiEuxGYEUcNL5cLPdgTrZzd3IdIuzOvqXlf_MBPaWK_UQqWilM1RymR6ksyKQpku-twzafj3KzuoN5uu4sRL80JlR6GyTbM8MH3ZUEqDoU-DkLwlPQBajk8q</recordid><startdate>2015</startdate><enddate>2015</enddate><creator>袁野 徐闰 徐海涛 洪峰 徐飞 王林军</creator><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>~WA</scope></search><sort><creationdate>2015</creationdate><title>Nature of the band gap of halide perovskites ABX3 （A = CH3NH3, Cs; B = Sn, Pb; X = CI, Br, I）： First-principles calculations</title><author>袁野 徐闰 徐海涛 洪峰 徐飞 王林军</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-chongqing_primary_6664716483</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>卤化物</topic><topic>带隙</topic><topic>第一性原理计算</topic><topic>钙钛矿</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>袁野 徐闰 徐海涛 洪峰 徐飞 王林军</creatorcontrib><collection>维普_期刊</collection><collection>中文科技期刊数据库-CALIS站点</collection><collection>维普中文期刊数据库</collection><collection>中文科技期刊数据库- 镜像站点</collection><jtitle>中国物理B：英文版</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>袁野 徐闰 徐海涛 洪峰 徐飞 王林军</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Nature of the band gap of halide perovskites ABX3 （A = CH3NH3, Cs; B = Sn, Pb; X = CI, Br, I）： First-principles calculations</atitle><jtitle>中国物理B：英文版</jtitle><addtitle>Chinese Physics</addtitle><date>2015</date><risdate>2015</risdate><issue>11</issue><spage>358</spage><epage>362</epage><pages>358-362</pages><issn>1674-1056</issn><eissn>2058-3834</eissn><abstract>The electronic structures of cubic structure of ABX3（A=CH3NH3, Cs; B=Sn, Pb; X=Cl, Br, I） are analyzed by den- sity functional theory using the Perdew-Burke-Ernzerhof exchange-correlation functional and using the Heyd-Scuseria- Ernzerhof hybrid functional. The valence band maximum （VBM） is found to be made up by an antibonding hybridization of B s and X p states, whereas bands made up by the π antibonding of B p and X p states dominates the conduction band minimum （CBM）. The changes of VBM, CBM, and band gap with ion B and X are then systematically summarized. The natural band offsets of ABX3 are partly given. We also found for all the ABX3 perovskite materials in this study, the bandgap increases with an increasing lattice parameter. This phenomenon has good consistency with the experimental results.</abstract></addata></record>
fulltext fulltext
identifier ISSN: 1674-1056
ispartof 中国物理B：英文版, 2015 (11), p.358-362
issn 1674-1056
2058-3834
language eng
recordid cdi_chongqing_primary_666471648
source Institute of Physics:Jisc Collections:IOP Publishing Read and Publish 2024-2025 (Reading List)
subjects 卤化物
带隙
第一性原理计算
钙钛矿
title Nature of the band gap of halide perovskites ABX3 （A = CH3NH3, Cs; B = Sn, Pb; X = CI, Br, I）： First-principles calculations
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-10T14%3A11%3A54IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-chongqing&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Nature%20of%20the%20band%20gap%20of%20halide%20perovskites%20ABX3%20%EF%BC%88A%20=%20CH3NH3,%20Cs;%20B%20=%20Sn,%20Pb;%20X%20=%20CI,%20Br,%20I%EF%BC%89%EF%BC%9A%20First-principles%20calculations&rft.jtitle=%E4%B8%AD%E5%9B%BD%E7%89%A9%E7%90%86B%EF%BC%9A%E8%8B%B1%E6%96%87%E7%89%88&rft.au=%E8%A2%81%E9%87%8E%20%E5%BE%90%E9%97%B0%20%E5%BE%90%E6%B5%B7%E6%B6%9B%20%E6%B4%AA%E5%B3%B0%20%E5%BE%90%E9%A3%9E%20%E7%8E%8B%E6%9E%97%E5%86%9B&rft.date=2015&rft.issue=11&rft.spage=358&rft.epage=362&rft.pages=358-362&rft.issn=1674-1056&rft.eissn=2058-3834&rft_id=info:doi/&rft_dat=%3Cchongqing%3E666471648%3C/chongqing%3E%3Cgrp_id%3Ecdi_FETCH-chongqing_primary_6664716483%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/&rft_cqvip_id=666471648&rfr_iscdi=true